NPASS drugs

Drug Information

Drug ID:	NPD730
Drug Name:	Org-9731
Molecular Formula:	C12H13FN2O6S2
Canonical SMILES:	COc1cc2sc(cc2c(c1OC)F)CN=C(S(=O)(=O)O)NO
Standard InCHI:	InChI=1S/C12H13FN2O6S2/c1-20-8-4-9-7(10(13)11(8)21-2)3-6(22-9)5-14-12(15-16)23(17,18)19/h3-4,16H,5H2,1-2H3,(H,14,15)(H,17,18,19)
Standard InCHIKey:	RCVXQTQMPDCXOR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD730

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	254
0.1-0.2	2805
0.2-0.3	10338
0.3-0.4	3898
0.4-0.5	10609
0.5-0.6	2851
0.6-0.7	132
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7337	NPC474649
Intermediate Similarity	0.7337	NPC474652
Intermediate Similarity	0.7202	NPC475698
Remote Similarity	0.6959	NPC474553
Remote Similarity	0.6906	NPC94292
Remote Similarity	0.6882	NPC59661
Remote Similarity	0.672	NPC130921
Remote Similarity	0.6649	NPC177023
Remote Similarity	0.6593	NPC131440
Remote Similarity	0.6591	NPC69623
Remote Similarity	0.6573	NPC296858
Remote Similarity	0.6562	NPC120075
Remote Similarity	0.6519	NPC28414
Remote Similarity	0.6519	NPC298924
Remote Similarity	0.6484	NPC191200
Remote Similarity	0.6484	NPC291583
Remote Similarity	0.6471	NPC93882
Remote Similarity	0.6471	NPC130595
Remote Similarity	0.6467	NPC301713
Remote Similarity	0.6433	NPC285078
Remote Similarity	0.6433	NPC313737
Remote Similarity	0.6433	NPC6854
Remote Similarity	0.6424	NPC298486
Remote Similarity	0.6412	NPC114102
Remote Similarity	0.6404	NPC226601
Remote Similarity	0.6395	NPC218530
Remote Similarity	0.6386	NPC140359
Remote Similarity	0.6386	NPC13020
Remote Similarity	0.6374	NPC214869
Remote Similarity	0.6353	NPC35961
Remote Similarity	0.6353	NPC52029
Remote Similarity	0.6353	NPC195749
Remote Similarity	0.6344	NPC257143
Remote Similarity	0.6337	NPC160692
Remote Similarity	0.6331	NPC153990
Remote Similarity	0.6331	NPC172403
Remote Similarity	0.6322	NPC416184
Remote Similarity	0.6321	NPC20395
Remote Similarity	0.6319	NPC13397
Remote Similarity	0.6316	NPC255550
Remote Similarity	0.6316	NPC308885
Remote Similarity	0.6294	NPC471321
Remote Similarity	0.6294	NPC471306
Remote Similarity	0.6294	NPC155838
Remote Similarity	0.6279	NPC118419
Remote Similarity	0.6264	NPC11147
Remote Similarity	0.6257	NPC160193
Remote Similarity	0.625	NPC105513
Remote Similarity	0.625	NPC203424
Remote Similarity	0.625	NPC206372
Remote Similarity	0.6235	NPC157740
Remote Similarity	0.6235	NPC191302
Remote Similarity	0.6235	NPC186898
Remote Similarity	0.6235	NPC99798
Remote Similarity	0.6235	NPC251571
Remote Similarity	0.6229	NPC7018
Remote Similarity	0.6199	NPC246974
Remote Similarity	0.6199	NPC147247
Remote Similarity	0.6196	NPC52475
Remote Similarity	0.6193	NPC14600
Remote Similarity	0.6193	NPC41473
Remote Similarity	0.6193	NPC193528
Remote Similarity	0.6193	NPC253429
Remote Similarity	0.6193	NPC254610
Remote Similarity	0.6193	NPC160607
Remote Similarity	0.6193	NPC204848
Remote Similarity	0.6193	NPC312770
Remote Similarity	0.6178	NPC206941
Remote Similarity	0.6176	NPC156944
Remote Similarity	0.6176	NPC251466
Remote Similarity	0.6171	NPC475828
Remote Similarity	0.6168	NPC211992
Remote Similarity	0.6163	NPC262641
Remote Similarity	0.6162	NPC18614
Remote Similarity	0.6162	NPC275027
Remote Similarity	0.6158	NPC299583
Remote Similarity	0.6154	NPC300955
Remote Similarity	0.6145	NPC17388
Remote Similarity	0.6145	NPC471308
Remote Similarity	0.6145	NPC53596
Remote Similarity	0.6145	NPC160120
Remote Similarity	0.6145	NPC289330
Remote Similarity	0.614	NPC291847
Remote Similarity	0.614	NPC41331
Remote Similarity	0.614	NPC291449
Remote Similarity	0.6136	NPC301050
Remote Similarity	0.6136	NPC131204
Remote Similarity	0.6131	NPC471315
Remote Similarity	0.6131	NPC471314
Remote Similarity	0.6127	NPC476570
Remote Similarity	0.6127	NPC329595
Remote Similarity	0.6127	NPC326599
Remote Similarity	0.6118	NPC170583
Remote Similarity	0.6118	NPC71105
Remote Similarity	0.6118	NPC152186
Remote Similarity	0.6118	NPC246133
Remote Similarity	0.6118	NPC182147
Remote Similarity	0.6118	NPC207541
Remote Similarity	0.6111	NPC261940
Remote Similarity	0.6105	NPC469977
Remote Similarity	0.6102	NPC321285
Remote Similarity	0.6089	NPC323204
Remote Similarity	0.6089	NPC474915
Remote Similarity	0.6089	NPC188163
Remote Similarity	0.6089	NPC213206
Remote Similarity	0.6089	NPC328750
Remote Similarity	0.6077	NPC294249
Remote Similarity	0.6069	NPC470706
Remote Similarity	0.6067	NPC296898
Remote Similarity	0.6066	NPC90844
Remote Similarity	0.6066	NPC253883
Remote Similarity	0.6066	NPC95075
Remote Similarity	0.6056	NPC100478
Remote Similarity	0.6056	NPC222039
Remote Similarity	0.6051	NPC292792
Remote Similarity	0.6045	NPC231884
Remote Similarity	0.6045	NPC174754
Remote Similarity	0.6045	NPC42793
Remote Similarity	0.6045	NPC167944
Remote Similarity	0.6044	NPC110337
Remote Similarity	0.6044	NPC5462
Remote Similarity	0.6043	NPC292003
Remote Similarity	0.6034	NPC77572
Remote Similarity	0.6034	NPC314682
Remote Similarity	0.6033	NPC130941
Remote Similarity	0.6033	NPC475959
Remote Similarity	0.6023	NPC473463
Remote Similarity	0.6022	NPC128019
Remote Similarity	0.6022	NPC476567
Remote Similarity	0.6022	NPC136860
Remote Similarity	0.6012	NPC183262
Remote Similarity	0.6	NPC44869
Remote Similarity	0.6	NPC219162
Remote Similarity	0.6	NPC207824
Remote Similarity	0.6	NPC60538
Remote Similarity	0.5989	NPC26601
Remote Similarity	0.5979	NPC37205
Remote Similarity	0.5979	NPC160931
Remote Similarity	0.5978	NPC277857
Remote Similarity	0.5978	NPC115144
Remote Similarity	0.597	NPC149571
Remote Similarity	0.5956	NPC185838
Remote Similarity	0.5946	NPC24233
Remote Similarity	0.5946	NPC135538
Remote Similarity	0.5946	NPC147390
Remote Similarity	0.5946	NPC246587
Remote Similarity	0.5946	NPC476571
Remote Similarity	0.5946	NPC428
Remote Similarity	0.5936	NPC476568
Remote Similarity	0.5936	NPC277669
Remote Similarity	0.5936	NPC76213
Remote Similarity	0.5932	NPC284855
Remote Similarity	0.5932	NPC282477
Remote Similarity	0.5926	NPC137685
Remote Similarity	0.5926	NPC80129
Remote Similarity	0.5926	NPC31279
Remote Similarity	0.5926	NPC187022
Remote Similarity	0.5924	NPC12714
Remote Similarity	0.5924	NPC310905
Remote Similarity	0.5916	NPC329837
Remote Similarity	0.5915	NPC165106
Remote Similarity	0.5912	NPC66518
Remote Similarity	0.5912	NPC42383
Remote Similarity	0.5906	NPC217277
Remote Similarity	0.5904	NPC210148
Remote Similarity	0.5904	NPC233029
Remote Similarity	0.5901	NPC97811
Remote Similarity	0.5895	NPC186063
Remote Similarity	0.5893	NPC43275
Remote Similarity	0.5892	NPC476144
Remote Similarity	0.5892	NPC106295
Remote Similarity	0.5892	NPC476151
Remote Similarity	0.5892	NPC179825
Remote Similarity	0.5892	NPC16107
Remote Similarity	0.5892	NPC51957
Remote Similarity	0.5892	NPC144863
Remote Similarity	0.5892	NPC321505
Remote Similarity	0.5892	NPC210437
Remote Similarity	0.5892	NPC191376
Remote Similarity	0.589	NPC21890
Remote Similarity	0.589	NPC173746
Remote Similarity	0.589	NPC257124
Remote Similarity	0.589	NPC8547
Remote Similarity	0.589	NPC156840
Remote Similarity	0.5882	NPC151895
Remote Similarity	0.5882	NPC88249
Remote Similarity	0.5882	NPC97221
Remote Similarity	0.5882	NPC220858
Remote Similarity	0.5882	NPC192768
Remote Similarity	0.5873	NPC2295
Remote Similarity	0.5873	NPC477564
Remote Similarity	0.587	NPC145304
Remote Similarity	0.587	NPC130926
Remote Similarity	0.5868	NPC293619
Remote Similarity	0.5864	NPC127326
Remote Similarity	0.586	NPC471032
Remote Similarity	0.586	NPC470935
Remote Similarity	0.586	NPC7467
Remote Similarity	0.586	NPC59907
Remote Similarity	0.586	NPC37144

Drug Structure

NPD730 OpenBabel08201723412D 26 27 0 0 0 0 0 0 0 0999 V2000 5.8147 5.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 5.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.4704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 5.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 3.9945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 3 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 19 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007226
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.02
ALogP	-0.2059
MLogP	1.57
XLogP	-0.083
HDA	4
HBD	3
Rotatable Bonds	11
TPSA	154.07
RO5 Violation	0