MMsINC Database Search


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MMsINC code: MMs00119294

Type: Neutral
Formula: C₁₂H₉ClFNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C12H9ClFNO2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1056 kcal/mol

Physical Properties
Molecular Weight: 285.726 g/mol	logS: -4.07599	SlogP: 3.2799	Reactive groups: 0

Topological Properties
Globularity: 0.271836	Sterimol/B1: 2.46203	Sterimol/B2: 3.58085	Sterimol/B3: 5.51306
Sterimol/B4: 5.85524	Sterimol/L: 11.2802

Surface and Volume Properties
Accessible surface: 448.621	Positive charged surface: 177.689	Negative charged surface: 270.932	Volume: 230.5
Hydrophobic surface: 368.438	Hydrophilic surface: 80.183

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.