MMsINC Database Search


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MMsINC code: MMs00592086

Type: Neutral
Formula: C₁₂H₉ClO₂S

SMILES:

Clc1ccccc1COC(=O)c1sccc1

InChI:

InChI=1/C12H9ClO2S/c13-10-5-2-1-4-9(10)8-15-12(14)11-6-3-7-16-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7199 kcal/mol

Physical Properties
Molecular Weight: 252.721 g/mol	logS: -4.07547	SlogP: 4.0249	Reactive groups: 0

Topological Properties
Globularity: 0.00505086	Sterimol/B1: 2.37279	Sterimol/B2: 2.3773	Sterimol/B3: 2.56124
Sterimol/B4: 6.53221	Sterimol/L: 14.4739

Surface and Volume Properties
Accessible surface: 449.801	Positive charged surface: 179.892	Negative charged surface: 269.909	Volume: 220.875
Hydrophobic surface: 407.919	Hydrophilic surface: 41.882

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

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Ions/Tautomers related molecules: no related molecules available.