MMsINC Database Search


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MMsINC code: MMs00850916

Type: Tautomer
Formula: C₁₆H₁₃ClN₂S

SMILES:

Clc1cc(-n2cc(nc2SC)-c2ccccc2)ccc1

InChI:

InChI=1/C16H13ClN2S/c1-20-16-18-15(12-6-3-2-4-7-12)11-19(16)14-9-5-8-13(17)10-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1185 kcal/mol

Physical Properties
Molecular Weight: 300.813 g/mol	logS: -6.45958	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.0400672	Sterimol/B1: 2.44596	Sterimol/B2: 2.59262	Sterimol/B3: 4.37181
Sterimol/B4: 8.56054	Sterimol/L: 15.5735

Surface and Volume Properties
Accessible surface: 539.117	Positive charged surface: 248.393	Negative charged surface: 290.724	Volume: 281.125
Hydrophobic surface: 484.175	Hydrophilic surface: 54.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00850915
CHEMDIV-ZINC00424453