MMsINC Database Search


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MMsINC code: MMs02690721

Type: Neutral
Formula: C₉H₁₂ClNO₂S

SMILES:

Clc1cc(NS(=O)(=O)CC)ccc1C

InChI:

InChI=1/C9H12ClNO2S/c1-3-14(12,13)11-8-5-4-7(2)9(10)6-8/h4-6,11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6845 kcal/mol

Physical Properties
Molecular Weight: 233.719 g/mol	logS: -2.44483	SlogP: 2.41002	Reactive groups: 0

Topological Properties
Globularity: 0.136476	Sterimol/B1: 2.55205	Sterimol/B2: 2.69802	Sterimol/B3: 4.38353
Sterimol/B4: 4.95337	Sterimol/L: 12.4719

Surface and Volume Properties
Accessible surface: 421.75	Positive charged surface: 213.215	Negative charged surface: 208.535	Volume: 200.625
Hydrophobic surface: 313.105	Hydrophilic surface: 108.645

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.