MMsINC Database Search


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MMsINC code: MMs03674140

Type: Neutral
Formula: C₁₂H₈ClF₂NO₂S

SMILES:

Clc1cc(F)c(NS(=O)(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C12H8ClF2NO2S/c13-8-1-6-12(11(15)7-8)16-19(17,18)10-4-2-9(14)3-5-10/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4995 kcal/mol

Physical Properties
Molecular Weight: 303.716 g/mol	logS: -4.37097	SlogP: 3.419	Reactive groups: 0

Topological Properties
Globularity: 0.246937	Sterimol/B1: 2.89517	Sterimol/B2: 4.17081	Sterimol/B3: 5.09127
Sterimol/B4: 5.16943	Sterimol/L: 12.1363

Surface and Volume Properties
Accessible surface: 458.429	Positive charged surface: 166.907	Negative charged surface: 291.522	Volume: 232.375
Hydrophobic surface: 377.392	Hydrophilic surface: 81.037

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.