NPASS drugs

Drug Information

Drug ID:	NPD2035
Drug Name:	403U76
Molecular Formula:	C16H18ClNOS
Canonical SMILES:	OCc1cc(Cl)ccc1Sc1ccccc1CN(C)C
Standard InCHI:	InChI=1S/C16H18ClNOS/c1-18(2)10-12-5-3-4-6-15(12)20-16-8-7-14(17)9-13(16)11-19/h3-9,19H,10-11H2,1-2H3
Standard InCHIKey:	LVZJJQJUGMAHIF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2035

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	110
0.1-0.2	1414
0.2-0.3	7775
0.3-0.4	10181
0.4-0.5	10078
0.5-0.6	1293
0.6-0.7	39
0.7-0.8	0
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
Remote Similarity	0.6772	NPC228400
Remote Similarity	0.6772	NPC214200
Remote Similarity	0.6742	NPC292758
Remote Similarity	0.6742	NPC65855
Remote Similarity	0.6667	NPC471310
Remote Similarity	0.6565	NPC211551
Remote Similarity	0.6462	NPC327226
Remote Similarity	0.6364	NPC147000
Remote Similarity	0.6364	NPC304761
Remote Similarity	0.6364	NPC150254
Remote Similarity	0.6364	NPC226778
Remote Similarity	0.6316	NPC316906
Remote Similarity	0.6279	NPC33168
Remote Similarity	0.625	NPC20142
Remote Similarity	0.625	NPC215351
Remote Similarity	0.6231	NPC303611
Remote Similarity	0.6231	NPC108606
Remote Similarity	0.6231	NPC290515
Remote Similarity	0.6231	NPC226096
Remote Similarity	0.6231	NPC164514
Remote Similarity	0.6224	NPC326232
Remote Similarity	0.6164	NPC307020
Remote Similarity	0.6143	NPC471318
Remote Similarity	0.6136	NPC289381
Remote Similarity	0.6136	NPC316797
Remote Similarity	0.6136	NPC155847
Remote Similarity	0.6111	NPC470877
Remote Similarity	0.6094	NPC265521
Remote Similarity	0.6074	NPC474559
Remote Similarity	0.6063	NPC159178
Remote Similarity	0.6063	NPC141139
Remote Similarity	0.6063	NPC74936
Remote Similarity	0.6063	NPC209764
Remote Similarity	0.6063	NPC121872
Remote Similarity	0.6063	NPC471307
Remote Similarity	0.6063	NPC78041
Remote Similarity	0.6054	NPC285394
Remote Similarity	0.6	NPC17374
Remote Similarity	0.6	NPC208280
Remote Similarity	0.5968	NPC304538
Remote Similarity	0.5952	NPC198747
Remote Similarity	0.5952	NPC473031
Remote Similarity	0.5942	NPC24101
Remote Similarity	0.5942	NPC96224
Remote Similarity	0.5938	NPC172128
Remote Similarity	0.5935	NPC103326
Remote Similarity	0.5935	NPC329319
Remote Similarity	0.5935	NPC475199
Remote Similarity	0.5935	NPC87299
Remote Similarity	0.5935	NPC283012
Remote Similarity	0.5935	NPC99394
Remote Similarity	0.5923	NPC471309
Remote Similarity	0.5917	NPC66655
Remote Similarity	0.589	NPC321133
Remote Similarity	0.5887	NPC172984
Remote Similarity	0.5878	NPC471314
Remote Similarity	0.5878	NPC58674
Remote Similarity	0.5878	NPC471315
Remote Similarity	0.5874	NPC10286
Remote Similarity	0.5874	NPC213
Remote Similarity	0.5873	NPC203076
Remote Similarity	0.5859	NPC199567
Remote Similarity	0.5855	NPC226662
Remote Similarity	0.5854	NPC117180
Remote Similarity	0.5852	NPC475115
Remote Similarity	0.585	NPC86966
Remote Similarity	0.5845	NPC1986
Remote Similarity	0.5845	NPC474544
Remote Similarity	0.5833	NPC271642
Remote Similarity	0.5828	NPC218323
Remote Similarity	0.5827	NPC153690
Remote Similarity	0.5827	NPC211237
Remote Similarity	0.5822	NPC14950
Remote Similarity	0.5822	NPC43275
Remote Similarity	0.5821	NPC275104
Remote Similarity	0.5806	NPC313352
Remote Similarity	0.58	NPC95733
Remote Similarity	0.58	NPC62101
Remote Similarity	0.5797	NPC231705
Remote Similarity	0.5794	NPC99482
Remote Similarity	0.5793	NPC137096
Remote Similarity	0.5789	NPC94292
Remote Similarity	0.5786	NPC258056
Remote Similarity	0.5782	NPC112823
Remote Similarity	0.5781	NPC12429
Remote Similarity	0.5778	NPC328793
Remote Similarity	0.5778	NPC29601
Remote Similarity	0.5778	NPC469457
Remote Similarity	0.5769	NPC474787
Remote Similarity	0.5769	NPC151706
Remote Similarity	0.5769	NPC273907
Remote Similarity	0.5769	NPC118099
Remote Similarity	0.5769	NPC79465
Remote Similarity	0.5769	NPC293377
Remote Similarity	0.5769	NPC473360
Remote Similarity	0.5769	NPC260045
Remote Similarity	0.5769	NPC475318
Remote Similarity	0.5769	NPC76785
Remote Similarity	0.5769	NPC476102
Remote Similarity	0.5769	NPC474811
Remote Similarity	0.5769	NPC9687
Remote Similarity	0.5769	NPC474855
Remote Similarity	0.5769	NPC475598
Remote Similarity	0.5769	NPC49577
Remote Similarity	0.5769	NPC90194
Remote Similarity	0.5764	NPC101139
Remote Similarity	0.5762	NPC318965
Remote Similarity	0.5762	NPC29477
Remote Similarity	0.5762	NPC65310
Remote Similarity	0.5755	NPC142297
Remote Similarity	0.5753	NPC320656
Remote Similarity	0.575	NPC98976
Remote Similarity	0.5748	NPC93843
Remote Similarity	0.5745	NPC474149
Remote Similarity	0.5743	NPC273830
Remote Similarity	0.5742	NPC313663
Remote Similarity	0.5741	NPC470824
Remote Similarity	0.5736	NPC1793
Remote Similarity	0.5733	NPC255253
Remote Similarity	0.5732	NPC321617
Remote Similarity	0.5725	NPC128645
Remote Similarity	0.5724	NPC82963
Remote Similarity	0.5714	NPC471680
Remote Similarity	0.5714	NPC146096
Remote Similarity	0.5705	NPC184437
Remote Similarity	0.5705	NPC109151
Remote Similarity	0.5704	NPC51333
Remote Similarity	0.5704	NPC132078
Remote Similarity	0.5704	NPC216468
Remote Similarity	0.5704	NPC78119
Remote Similarity	0.5695	NPC4974
Remote Similarity	0.5693	NPC291426
Remote Similarity	0.5693	NPC178902
Remote Similarity	0.5686	NPC66177
Remote Similarity	0.5686	NPC8305
Remote Similarity	0.5686	NPC268763
Remote Similarity	0.5686	NPC469666
Remote Similarity	0.5686	NPC172403
Remote Similarity	0.5685	NPC311737
Remote Similarity	0.5685	NPC38458
Remote Similarity	0.5677	NPC48909
Remote Similarity	0.5676	NPC160120
Remote Similarity	0.5676	NPC53596
Remote Similarity	0.5676	NPC17388
Remote Similarity	0.5676	NPC289330
Remote Similarity	0.5676	NPC263835
Remote Similarity	0.5676	NPC471308
Remote Similarity	0.5674	NPC290566
Remote Similarity	0.5674	NPC145638
Remote Similarity	0.5674	NPC24777
Remote Similarity	0.5672	NPC311242
Remote Similarity	0.5671	NPC13470
Remote Similarity	0.5662	NPC213730
Remote Similarity	0.5662	NPC294741
Remote Similarity	0.5649	NPC79917
Remote Similarity	0.5649	NPC470926
Remote Similarity	0.5645	NPC184030
Remote Similarity	0.5645	NPC164449
Remote Similarity	0.5639	NPC108339
Remote Similarity	0.5638	NPC316896
Remote Similarity	0.5635	NPC125549
Remote Similarity	0.5629	NPC211218
Remote Similarity	0.5625	NPC91452
Remote Similarity	0.5625	NPC130921
Remote Similarity	0.562	NPC7686
Remote Similarity	0.562	NPC40258
Remote Similarity	0.562	NPC91461
Remote Similarity	0.5615	NPC2751
Remote Similarity	0.5613	NPC259665
Remote Similarity	0.5613	NPC126859
Remote Similarity	0.5613	NPC89769
Remote Similarity	0.5612	NPC154899
Remote Similarity	0.5612	NPC233396
Remote Similarity	0.5612	NPC476198
Remote Similarity	0.561	NPC185838
Remote Similarity	0.5608	NPC268572
Remote Similarity	0.5606	NPC473661
Remote Similarity	0.5605	NPC132847
Remote Similarity	0.56	NPC133050
Remote Similarity	0.56	NPC474862
Remote Similarity	0.56	NPC165212

Drug Structure

NPD2035 OpenBabel08211701392D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 2.5981 1.5000 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 2.5981 0.5000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 0.8660 0.5000 0.0000 S 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015068
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	307.08
ALogP	1.1156
MLogP	2.78
XLogP	3.844
HDA	2
HBD	1
Rotatable Bonds	9
TPSA	48.77
RO5 Violation	0