MMsINC Database Search


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MMsINC code: MMs00696651

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2NCC=C

InChI:

InChI=1/C15H12ClN3S/c1-2-7-17-14-13-12(8-20-15(13)19-9-18-14)10-3-5-11(16)6-4-10/h2-6,8-9H,1,7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5946 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -6.31729	SlogP: 4.6096	Reactive groups: 0

Topological Properties
Globularity: 0.12138	Sterimol/B1: 2.097	Sterimol/B2: 2.45712	Sterimol/B3: 4.16414
Sterimol/B4: 8.71632	Sterimol/L: 12.8965

Surface and Volume Properties
Accessible surface: 495.675	Positive charged surface: 240.748	Negative charged surface: 250.641	Volume: 272.125
Hydrophobic surface: 368.869	Hydrophilic surface: 126.806

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.