MMsINC Database Search


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MMsINC code: MMs03513967

Type: Neutral
Formula: C₉H₁₂ClNO₂S

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)CC

InChI:

InChI=1/C9H12ClNO2S/c1-2-14(12,13)11-7-8-3-5-9(10)6-4-8/h3-6,11H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.28861 kcal/mol

Physical Properties
Molecular Weight: 233.719 g/mol	logS: -2.2284	SlogP: 2.0457	Reactive groups: 0

Topological Properties
Globularity: 0.0540499	Sterimol/B1: 2.55918	Sterimol/B2: 3.55756	Sterimol/B3: 3.96652
Sterimol/B4: 4.04415	Sterimol/L: 14.6671

Surface and Volume Properties
Accessible surface: 432.341	Positive charged surface: 209.272	Negative charged surface: 223.068	Volume: 202
Hydrophobic surface: 323.236	Hydrophilic surface: 109.105

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.