MMsINC Database Search


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MMsINC code: MMs00574608

Type: Neutral
Formula: C₉H₁₂ClNO₂S

SMILES:

Clc1cc(N)c(S(=O)(=O)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5464 kcal/mol

Physical Properties
Molecular Weight: 233.719 g/mol	logS: -2.50972	SlogP: 2.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0972945	Sterimol/B1: 2.4301	Sterimol/B2: 3.9467	Sterimol/B3: 4.20535
Sterimol/B4: 4.90711	Sterimol/L: 13.8174

Surface and Volume Properties
Accessible surface: 413.998	Positive charged surface: 203.872	Negative charged surface: 210.127	Volume: 201.375
Hydrophobic surface: 296.753	Hydrophilic surface: 117.245

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.