MMsINC Database Search


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MMsINC code: MMs03141358

Type: Neutral
Formula: C₁₂H₈ClF₂NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9838 kcal/mol

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

Topological Properties
Globularity: 0.203905	Sterimol/B1: 2.55652	Sterimol/B2: 2.5762	Sterimol/B3: 4.78125
Sterimol/B4: 6.4646	Sterimol/L: 12.4812

Surface and Volume Properties
Accessible surface: 456.989	Positive charged surface: 175.532	Negative charged surface: 281.458	Volume: 235.5
Hydrophobic surface: 374.643	Hydrophilic surface: 82.346

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.