NPASS drugs

Drug Information

Drug ID:	NPD964
Drug Name:	Sulfabenzamide
Molecular Formula:	C13H12N2O3S
Canonical SMILES:	Nc1ccc(cc1)S(=O)(=O)N=C(c1ccccc1)O
Standard InCHI:	InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
Standard InCHIKey:	PBCZLFBEBARBBI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD964

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	167
0.1-0.2	2161
0.2-0.3	9773
0.3-0.4	8515
0.4-0.5	8650
0.5-0.6	1522
0.6-0.7	93
0.7-0.8	8
0.8-0.85	1
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	0.8136	NPC37584
Intermediate Similarity	0.7422	NPC147957
Intermediate Similarity	0.7333	NPC328793
Intermediate Similarity	0.7217	NPC315403
Intermediate Similarity	0.7	NPC476685
Intermediate Similarity	0.7	NPC476689
Intermediate Similarity	0.7	NPC205652
Intermediate Similarity	0.7	NPC476687
Intermediate Similarity	0.7	NPC322283
Remote Similarity	0.687	NPC470550
Remote Similarity	0.6818	NPC222982
Remote Similarity	0.6803	NPC33168
Remote Similarity	0.68	NPC178681
Remote Similarity	0.6786	NPC197680
Remote Similarity	0.6786	NPC259098
Remote Similarity	0.6783	NPC184437
Remote Similarity	0.678	NPC107135
Remote Similarity	0.6752	NPC43655
Remote Similarity	0.6696	NPC146703
Remote Similarity	0.6693	NPC211551
Remote Similarity	0.6667	NPC229353
Remote Similarity	0.6646	NPC288430
Remote Similarity	0.6644	NPC126637
Remote Similarity	0.6571	NPC325013
Remote Similarity	0.6569	NPC150323
Remote Similarity	0.6569	NPC130931
Remote Similarity	0.6557	NPC476483
Remote Similarity	0.6549	NPC101372
Remote Similarity	0.6503	NPC226662
Remote Similarity	0.6471	NPC198747
Remote Similarity	0.6454	NPC205946
Remote Similarity	0.6446	NPC191444
Remote Similarity	0.6446	NPC78154
Remote Similarity	0.6412	NPC153690
Remote Similarity	0.6387	NPC288445
Remote Similarity	0.6378	NPC70201
Remote Similarity	0.6376	NPC181527
Remote Similarity	0.6364	NPC176858
Remote Similarity	0.6364	NPC254798
Remote Similarity	0.6341	NPC265521
Remote Similarity	0.6338	NPC474926
Remote Similarity	0.6336	NPC76327
Remote Similarity	0.6323	NPC237649
Remote Similarity	0.6323	NPC300596
Remote Similarity	0.6291	NPC314113
Remote Similarity	0.6288	NPC302790
Remote Similarity	0.6286	NPC273830
Remote Similarity	0.6279	NPC311660
Remote Similarity	0.6241	NPC255721
Remote Similarity	0.624	NPC20142
Remote Similarity	0.624	NPC215351
Remote Similarity	0.6231	NPC256838
Remote Similarity	0.622	NPC290515
Remote Similarity	0.622	NPC226096
Remote Similarity	0.622	NPC303611
Remote Similarity	0.622	NPC108606
Remote Similarity	0.622	NPC164514
Remote Similarity	0.6216	NPC253476
Remote Similarity	0.621	NPC108800
Remote Similarity	0.6207	NPC328590
Remote Similarity	0.62	NPC166667
Remote Similarity	0.6194	NPC259678
Remote Similarity	0.6194	NPC9336
Remote Similarity	0.619	NPC3371
Remote Similarity	0.619	NPC313466
Remote Similarity	0.6188	NPC141353
Remote Similarity	0.6179	NPC172128
Remote Similarity	0.6169	NPC477890
Remote Similarity	0.6154	NPC192623
Remote Similarity	0.6154	NPC226794
Remote Similarity	0.6148	NPC262393
Remote Similarity	0.6144	NPC472241
Remote Similarity	0.6134	NPC15839
Remote Similarity	0.6133	NPC159589
Remote Similarity	0.6118	NPC472243
Remote Similarity	0.6104	NPC60553
Remote Similarity	0.6094	NPC315921
Remote Similarity	0.6094	NPC107619
Remote Similarity	0.6087	NPC477889
Remote Similarity	0.6066	NPC262295
Remote Similarity	0.6063	NPC317400
Remote Similarity	0.6048	NPC92689
Remote Similarity	0.6045	NPC24101
Remote Similarity	0.6045	NPC96224
Remote Similarity	0.6043	NPC82963
Remote Similarity	0.6042	NPC317758
Remote Similarity	0.6027	NPC476950
Remote Similarity	0.6026	NPC472242
Remote Similarity	0.6026	NPC470824
Remote Similarity	0.6016	NPC111233
Remote Similarity	0.6016	NPC30445
Remote Similarity	0.6016	NPC311242
Remote Similarity	0.6014	NPC314098
Remote Similarity	0.6013	NPC47986
Remote Similarity	0.6013	NPC242933
Remote Similarity	0.6	NPC189116
Remote Similarity	0.6	NPC474479
Remote Similarity	0.6	NPC311737
Remote Similarity	0.6	NPC29601
Remote Similarity	0.6	NPC38458
Remote Similarity	0.6	NPC473432
Remote Similarity	0.6	NPC226438
Remote Similarity	0.5988	NPC208280
Remote Similarity	0.5987	NPC159722
Remote Similarity	0.5986	NPC317564
Remote Similarity	0.5986	NPC122235
Remote Similarity	0.5985	NPC226778
Remote Similarity	0.5985	NPC304761
Remote Similarity	0.5985	NPC150254
Remote Similarity	0.5985	NPC147000
Remote Similarity	0.5976	NPC131718
Remote Similarity	0.5974	NPC43477
Remote Similarity	0.5968	NPC470877
Remote Similarity	0.5968	NPC173991
Remote Similarity	0.5966	NPC307456
Remote Similarity	0.5963	NPC471132
Remote Similarity	0.5959	NPC314278
Remote Similarity	0.5954	NPC318154
Remote Similarity	0.5954	NPC327226
Remote Similarity	0.5951	NPC316910
Remote Similarity	0.5946	NPC477432
Remote Similarity	0.5944	NPC324702
Remote Similarity	0.5942	NPC1986
Remote Similarity	0.5942	NPC474544
Remote Similarity	0.5939	NPC289776
Remote Similarity	0.5939	NPC88970
Remote Similarity	0.5939	NPC476231
Remote Similarity	0.5939	NPC191863
Remote Similarity	0.5939	NPC133470
Remote Similarity	0.5935	NPC470090
Remote Similarity	0.5923	NPC125732
Remote Similarity	0.592	NPC141139
Remote Similarity	0.592	NPC78041
Remote Similarity	0.592	NPC74936
Remote Similarity	0.592	NPC209764
Remote Similarity	0.592	NPC121872
Remote Similarity	0.592	NPC471307
Remote Similarity	0.592	NPC159178
Remote Similarity	0.5915	NPC43275
Remote Similarity	0.5915	NPC283760
Remote Similarity	0.5912	NPC275410
Remote Similarity	0.5909	NPC68055
Remote Similarity	0.5904	NPC476118
Remote Similarity	0.5904	NPC159319
Remote Similarity	0.5901	NPC184161
Remote Similarity	0.5899	NPC118202
Remote Similarity	0.5896	NPC249662
Remote Similarity	0.589	NPC4974
Remote Similarity	0.5882	NPC316574
Remote Similarity	0.5882	NPC287358
Remote Similarity	0.5868	NPC471130
Remote Similarity	0.586	NPC472103
Remote Similarity	0.5859	NPC303045
Remote Similarity	0.5859	NPC161972
Remote Similarity	0.5857	NPC218710
Remote Similarity	0.5854	NPC203076
Remote Similarity	0.5852	NPC44836
Remote Similarity	0.585	NPC250476
Remote Similarity	0.5843	NPC475983
Remote Similarity	0.5843	NPC47298
Remote Similarity	0.5843	NPC315214
Remote Similarity	0.5839	NPC325651
Remote Similarity	0.5839	NPC319579
Remote Similarity	0.5833	NPC473429
Remote Similarity	0.5833	NPC284078
Remote Similarity	0.5827	NPC314141
Remote Similarity	0.5827	NPC264782
Remote Similarity	0.5818	NPC103250
Remote Similarity	0.5814	NPC471743
Remote Similarity	0.5811	NPC199738
Remote Similarity	0.5811	NPC58827
Remote Similarity	0.5811	NPC72473
Remote Similarity	0.5811	NPC210950
Remote Similarity	0.5811	NPC307437
Remote Similarity	0.5808	NPC32028
Remote Similarity	0.5808	NPC102423
Remote Similarity	0.5806	NPC314252
Remote Similarity	0.5806	NPC473031
Remote Similarity	0.5806	NPC181526
Remote Similarity	0.5796	NPC478040
Remote Similarity	0.5793	NPC10730
Remote Similarity	0.5793	NPC10875
Remote Similarity	0.5789	NPC178902
Remote Similarity	0.5789	NPC91615
Remote Similarity	0.5789	NPC474409
Remote Similarity	0.5783	NPC235628
Remote Similarity	0.5783	NPC306366
Remote Similarity	0.5781	NPC471309
Remote Similarity	0.5778	NPC231705
Remote Similarity	0.5775	NPC313449
Remote Similarity	0.5766	NPC65855
Remote Similarity	0.5766	NPC292758
Remote Similarity	0.5766	NPC290566
Remote Similarity	0.5766	NPC172046
Remote Similarity	0.5766	NPC258056
Remote Similarity	0.5766	NPC145638
Remote Similarity	0.5765	NPC477888
Remote Similarity	0.5765	NPC126481
Remote Similarity	0.5764	NPC326232
Remote Similarity	0.5763	NPC66655

Drug Structure

NPD964 OpenBabel08201723592D 22 23 0 0 0 0 0 0 0 0999 V2000 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 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 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 3 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 18 19 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	276.06
ALogP	-1.9029
MLogP	2.23
XLogP	3.456
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	101.13
RO5 Violation	0