NPASS drugs

Drug Information

Drug ID:	NPD714
Drug Name:
Molecular Formula:	C12H12FN3S2
Canonical SMILES:	Fc1ccc(cc1)CCN=C(Nc1nccs1)S
Standard InCHI:	InChI=1S/C12H12FN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
Standard InCHIKey:	WGSDLRNUZBUXDV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD714

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	968
0.1-0.2	11127
0.2-0.3	13115
0.3-0.4	3909
0.4-0.5	1496
0.5-0.6	266
0.6-0.7	9
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	0.6529	NPC475920
Remote Similarity	0.6477	NPC164228
Remote Similarity	0.6325	NPC470823
Remote Similarity	0.6205	NPC282531
Remote Similarity	0.6133	NPC161143
Remote Similarity	0.6131	NPC216713
Remote Similarity	0.6126	NPC469308
Remote Similarity	0.609	NPC287895
Remote Similarity	0.6039	NPC27740
Remote Similarity	0.5975	NPC101165
Remote Similarity	0.5952	NPC471957
Remote Similarity	0.5928	NPC285731
Remote Similarity	0.5893	NPC143872
Remote Similarity	0.5844	NPC265605
Remote Similarity	0.5844	NPC48564
Remote Similarity	0.5844	NPC182570
Remote Similarity	0.5828	NPC96102
Remote Similarity	0.5814	NPC161108
Remote Similarity	0.5814	NPC200214
Remote Similarity	0.5812	NPC106235
Remote Similarity	0.5812	NPC239660
Remote Similarity	0.5793	NPC105127
Remote Similarity	0.5793	NPC84911
Remote Similarity	0.5789	NPC148592
Remote Similarity	0.5776	NPC471322
Remote Similarity	0.5776	NPC82295
Remote Similarity	0.5752	NPC91958
Remote Similarity	0.5732	NPC29886
Remote Similarity	0.5732	NPC261195
Remote Similarity	0.5723	NPC73767
Remote Similarity	0.5723	NPC110126
Remote Similarity	0.5714	NPC317054
Remote Similarity	0.5696	NPC146373
Remote Similarity	0.5696	NPC245244
Remote Similarity	0.5696	NPC69277
Remote Similarity	0.5696	NPC166424
Remote Similarity	0.5694	NPC469974
Remote Similarity	0.5689	NPC469784
Remote Similarity	0.5689	NPC469783
Remote Similarity	0.5689	NPC469767
Remote Similarity	0.5689	NPC469780
Remote Similarity	0.5689	NPC469761
Remote Similarity	0.5689	NPC469779
Remote Similarity	0.5689	NPC469768
Remote Similarity	0.5689	NPC279081
Remote Similarity	0.5682	NPC300238
Remote Similarity	0.5667	NPC24990
Remote Similarity	0.5665	NPC470233
Remote Similarity	0.5665	NPC469975
Remote Similarity	0.5658	NPC84268
Remote Similarity	0.5655	NPC469766
Remote Similarity	0.565	NPC470204
Remote Similarity	0.5649	NPC143603
Remote Similarity	0.5635	NPC476103
Remote Similarity	0.5621	NPC190296
Remote Similarity	0.5618	NPC470203
Remote Similarity	0.5617	NPC282398
Remote Similarity	0.5611	NPC49217
Remote Similarity	0.5602	NPC125746

Drug Structure

External Identifiers

TTD	DNC012343
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3001164
ChEBI
CAS Number

Drug Properties

Molecular Weight	281.05
ALogP	1.6661
MLogP	2.12
XLogP	3.683
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	104.32
RO5 Violation	0