NPASS drugs

Drug Information

Drug ID:	NPD9420
Drug Name:
Molecular Formula:	C8H13NO3S2
Canonical SMILES:	OC(=O)[C@@H]1CSSCC(C(=N1)O)(C)C
Standard InCHI:	InChI=1S/C8H13NO3S2/c1-8(2)4-14-13-3-5(6(10)11)9-7(8)12/h5H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t5-/m0/s1
Standard InCHIKey:	PTARWFJHCZHOGS-YFKPBYRVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9420

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	199
0.1-0.2	20710
0.2-0.3	8620
0.3-0.4	966
0.4-0.5	263
0.5-0.6	100
0.6-0.7	28
0.7-0.8	2
0.8-0.85	2
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	0.8	NPC248970
Intermediate Similarity	0.8	NPC306238
Intermediate Similarity	0.7167	NPC321419
Intermediate Similarity	0.7091	NPC319175
Remote Similarity	0.68	NPC327250
Remote Similarity	0.6667	NPC297220
Remote Similarity	0.6667	NPC213876
Remote Similarity	0.6667	NPC185755
Remote Similarity	0.6545	NPC204364
Remote Similarity	0.6491	NPC125736
Remote Similarity	0.6441	NPC321118
Remote Similarity	0.6441	NPC316889
Remote Similarity	0.6379	NPC322946
Remote Similarity	0.6364	NPC49952
Remote Similarity	0.6364	NPC136476
Remote Similarity	0.6316	NPC152451
Remote Similarity	0.6316	NPC170739
Remote Similarity	0.6316	NPC193989
Remote Similarity	0.6316	NPC328378
Remote Similarity	0.6308	NPC289691
Remote Similarity	0.6226	NPC254482
Remote Similarity	0.6226	NPC317691
Remote Similarity	0.6226	NPC110533
Remote Similarity	0.6226	NPC326808
Remote Similarity	0.6212	NPC174304
Remote Similarity	0.6212	NPC325597
Remote Similarity	0.6207	NPC114990
Remote Similarity	0.614	NPC227850
Remote Similarity	0.6087	NPC126779
Remote Similarity	0.6071	NPC228932
Remote Similarity	0.6056	NPC315897
Remote Similarity	0.6	NPC317815
Remote Similarity	0.5942	NPC319046
Remote Similarity	0.5938	NPC316826
Remote Similarity	0.5938	NPC327748
Remote Similarity	0.5938	NPC317143
Remote Similarity	0.5938	NPC321468
Remote Similarity	0.5918	NPC260324
Remote Similarity	0.5893	NPC191136
Remote Similarity	0.5873	NPC317147
Remote Similarity	0.5873	NPC318260
Remote Similarity	0.5846	NPC329564
Remote Similarity	0.5846	NPC327170
Remote Similarity	0.5806	NPC102815
Remote Similarity	0.5806	NPC322573
Remote Similarity	0.5806	NPC327831
Remote Similarity	0.5789	NPC198196
Remote Similarity	0.5741	NPC121517
Remote Similarity	0.5741	NPC53449
Remote Similarity	0.5741	NPC326992
Remote Similarity	0.5741	NPC168375
Remote Similarity	0.5738	NPC189178
Remote Similarity	0.5738	NPC329495
Remote Similarity	0.5738	NPC263065
Remote Similarity	0.5714	NPC325097
Remote Similarity	0.5714	NPC132307
Remote Similarity	0.5714	NPC126925
Remote Similarity	0.5714	NPC198301
Remote Similarity	0.5714	NPC38463
Remote Similarity	0.5692	NPC254541
Remote Similarity	0.5692	NPC473599
Remote Similarity	0.569	NPC118187
Remote Similarity	0.5667	NPC329181
Remote Similarity	0.5667	NPC327239
Remote Similarity	0.5667	NPC319110
Remote Similarity	0.5645	NPC145235
Remote Similarity	0.5625	NPC283786

Drug Structure

External Identifiers

TTD	DIB006172
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	235.03
ALogP	1.6401
MLogP	1.68
XLogP	0.715
HDA	4
HBD	2
Rotatable Bonds	5
TPSA	120.49
RO5 Violation	0