NPASS drugs

Drug Information

Drug ID:	NPD8803
Drug Name:
Molecular Formula:	C5H11NO2S
Canonical SMILES:	[13CH3]SCC[C@H](C(=O)O)N
Standard InCHI:	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/i1+1
Standard InCHIKey:	FFEARJCKVFRZRR-GBXCHUEOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8803

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	492
0.1-0.2	21901
0.2-0.3	7139
0.3-0.4	932
0.4-0.5	221
0.5-0.6	100
0.6-0.7	60
0.7-0.8	23
0.8-0.85	12
0.85-0.9	3
0.9-0.95	3
0.95-1	4

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC193989
High Similarity	1.0	NPC170739
High Similarity	1.0	NPC152451
High Similarity	0.9556	NPC204364
High Similarity	0.9375	NPC317815
High Similarity	0.9333	NPC198196
High Similarity	0.9	NPC102815
High Similarity	0.8913	NPC49952
High Similarity	0.8913	NPC136476
High Similarity	0.8571	NPC114990

Showing 1 to 10 of 134 entries

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Drug Structure

External Identifiers

TTD	DNC003099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71308867
ChEBI
CAS Number

Drug Properties

Molecular Weight	149.05
ALogP	-0.7303
MLogP	1.57
XLogP	-1.853
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	88.62
RO5 Violation	0