NPASS drugs

Drug Information

Drug ID:	NPD1473
Drug Name:	Luliconazole
Molecular Formula:	C14H9Cl2N3S2
Canonical SMILES:	N#C/C(=C1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1
Standard InCHI:	InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
Standard InCHIKey:	YTAOBBFIOAEMLL-REQDGWNSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1473

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	1306
0.1-0.2	11233
0.2-0.3	13820
0.3-0.4	3367
0.4-0.5	1049
0.5-0.6	112
0.6-0.7	3
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	0.6264	NPC282531
Remote Similarity	0.6105	NPC471609
Remote Similarity	0.6043	NPC317054
Remote Similarity	0.5934	NPC477591
Remote Similarity	0.5922	NPC469975
Remote Similarity	0.5848	NPC471614
Remote Similarity	0.5805	NPC315348
Remote Similarity	0.5805	NPC32002
Remote Similarity	0.5784	NPC469308
Remote Similarity	0.5775	NPC475920
Remote Similarity	0.5676	NPC300238
Remote Similarity	0.565	NPC476454

Drug Structure

NPD1473 OpenBabel08211700192D 21 23 0 0 1 0 0 0 0 0999 V2000 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 1.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.5411 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -2.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 0.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 0.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 3 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 10 1 1 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008573
DrugBank	DB08933
ChEMBL	CHEMBL2105689
IUPHAR/BPS	7366
PharmaGKB
KEGG Drug	D01980
PubChem CID	3003141
ChEBI	34825
CAS Number	187164-19-8

Drug Properties

Molecular Weight	352.96
ALogP	2.7092
MLogP	2.23
XLogP	4.238
HDA	3
HBD	0
Rotatable Bonds	4
TPSA	92.21
RO5 Violation	0