MMsINC Database Search


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MMsINC code: MMs00485554

Type: Neutral
Formula: C₁₂H₈Cl₂FNO₂S

SMILES:

Clc1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C12H8Cl2FNO2S/c13-8-1-6-12(11(14)7-8)16-19(17,18)10-4-2-9(15)3-5-10/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0703 kcal/mol

Physical Properties
Molecular Weight: 320.171 g/mol	logS: -4.81028	SlogP: 3.9333	Reactive groups: 0

Topological Properties
Globularity: 0.256126	Sterimol/B1: 3.64565	Sterimol/B2: 4.21326	Sterimol/B3: 5.08365
Sterimol/B4: 5.17321	Sterimol/L: 12.125

Surface and Volume Properties
Accessible surface: 471.408	Positive charged surface: 154.653	Negative charged surface: 316.756	Volume: 244
Hydrophobic surface: 394.798	Hydrophilic surface: 76.61

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.