MMsINC Database Search


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MMsINC code: MMs01494526

Type: Neutral
Formula: C₁₃H₁₀ClF₂NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2c(F)cccc2F)c(cc1)C

InChI:

InChI=1/C13H10ClF2NO2S/c1-8-5-6-9(14)7-12(8)17-20(18,19)13-10(15)3-2-4-11(13)16/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7146 kcal/mol

Physical Properties
Molecular Weight: 317.743 g/mol	logS: -4.53144	SlogP: 3.72742	Reactive groups: 0

Topological Properties
Globularity: 0.307954	Sterimol/B1: 2.07796	Sterimol/B2: 2.71553	Sterimol/B3: 5.56746
Sterimol/B4: 7.74621	Sterimol/L: 10.7495

Surface and Volume Properties
Accessible surface: 464.199	Positive charged surface: 190.229	Negative charged surface: 273.969	Volume: 246.5
Hydrophobic surface: 392.676	Hydrophilic surface: 71.523

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.