MMsINC Database Search


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MMsINC code: MMs02347445

Type: Tautomer
Formula: C₁₁H₁₀ClNS

SMILES:

Clc1cc2c3CCNCc3sc2cc1

InChI:

InChI=1/C11H10ClNS/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13H,3-4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7325 kcal/mol

Physical Properties
Molecular Weight: 223.727 g/mol	logS: -3.69689	SlogP: 3.46677	Reactive groups: 0

Topological Properties
Globularity: 0.030879	Sterimol/B1: 2.65618	Sterimol/B2: 2.78224	Sterimol/B3: 4.23199
Sterimol/B4: 4.68981	Sterimol/L: 11.8692

Surface and Volume Properties
Accessible surface: 399.96	Positive charged surface: 215.624	Negative charged surface: 178.801	Volume: 199.25
Hydrophobic surface: 359.638	Hydrophilic surface: 40.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02347444
NCID-ZINC01723131