NPASS drugs

Drug Information

Drug ID:	NPD202
Drug Name:
Molecular Formula:	C10H12N2O2S
Canonical SMILES:	O=S1(=O)N[C@H]2CCCN2c2c1cccc2
Standard InCHI:	InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1
Standard InCHIKey:	MNTIJYGEITVWHU-SNVBAGLBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD202

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	905
0.1-0.2	10918
0.2-0.3	12913
0.3-0.4	3980
0.4-0.5	1791
0.5-0.6	354
0.6-0.7	25
0.7-0.8	4
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	0.7597	NPC321053
Intermediate Similarity	0.7431	NPC315403
Intermediate Similarity	0.735	NPC328877
Intermediate Similarity	0.712	NPC218710
Remote Similarity	0.6937	NPC43655
Remote Similarity	0.6881	NPC134825
Remote Similarity	0.6814	NPC107135
Remote Similarity	0.6757	NPC229477
Remote Similarity	0.6639	NPC317642
Remote Similarity	0.6585	NPC313362
Remote Similarity	0.6475	NPC291610
Remote Similarity	0.6435	NPC297532
Remote Similarity	0.6418	NPC475915
Remote Similarity	0.6389	NPC35599
Remote Similarity	0.6377	NPC145754
Remote Similarity	0.6304	NPC252794
Remote Similarity	0.629	NPC474430
Remote Similarity	0.6288	NPC125416
Remote Similarity	0.6286	NPC473417
Remote Similarity	0.6241	NPC31651
Remote Similarity	0.6214	NPC328590
Remote Similarity	0.6147	NPC301874
Remote Similarity	0.6129	NPC326792
Remote Similarity	0.6075	NPC271732
Remote Similarity	0.6067	NPC320863
Remote Similarity	0.6048	NPC75496
Remote Similarity	0.6047	NPC302790
Remote Similarity	0.6047	NPC164802
Remote Similarity	0.6045	NPC313673
Remote Similarity	0.5974	NPC473329
Remote Similarity	0.5969	NPC20322
Remote Similarity	0.5949	NPC469897
Remote Similarity	0.5946	NPC469560
Remote Similarity	0.594	NPC314141
Remote Similarity	0.5918	NPC471123
Remote Similarity	0.5909	NPC66775
Remote Similarity	0.5909	NPC109787
Remote Similarity	0.5862	NPC476685
Remote Similarity	0.5862	NPC476689
Remote Similarity	0.5862	NPC476687
Remote Similarity	0.5772	NPC322040
Remote Similarity	0.5766	NPC313449
Remote Similarity	0.575	NPC222029
Remote Similarity	0.5735	NPC288232
Remote Similarity	0.5734	NPC273714
Remote Similarity	0.5725	NPC79618
Remote Similarity	0.5725	NPC434
Remote Similarity	0.5714	NPC258046
Remote Similarity	0.5714	NPC276085
Remote Similarity	0.5705	NPC198988
Remote Similarity	0.5704	NPC296163
Remote Similarity	0.5704	NPC187036
Remote Similarity	0.5695	NPC130251
Remote Similarity	0.569	NPC307456
Remote Similarity	0.5677	NPC204141
Remote Similarity	0.5676	NPC316104
Remote Similarity	0.5676	NPC162417
Remote Similarity	0.5669	NPC318086
Remote Similarity	0.5667	NPC325252
Remote Similarity	0.5664	NPC27740
Remote Similarity	0.5658	NPC470301
Remote Similarity	0.5656	NPC92689
Remote Similarity	0.5656	NPC191444
Remote Similarity	0.5652	NPC316910
Remote Similarity	0.5629	NPC125746
Remote Similarity	0.5625	NPC476297
Remote Similarity	0.5625	NPC476219
Remote Similarity	0.5616	NPC287895
Remote Similarity	0.5612	NPC264580
Remote Similarity	0.5605	NPC321617
Remote Similarity	0.56	NPC267508

Drug Structure

External Identifiers

TTD	DCL001120
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	637863
ChEBI
CAS Number

Drug Properties

Molecular Weight	224.06
ALogP	-1.3555
MLogP	2.01
XLogP	1.339
HDA	4
HBD	1
Rotatable Bonds	0
TPSA	57.79
RO5 Violation	0