MMsINC Database Search


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MMsINC code: MMs03627707

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(Cl)c(cc2)C)ccc1C

InChI:

InChI=1/C14H13Cl2NO2S/c1-9-3-5-11(7-13(9)15)17-20(18,19)12-6-4-10(2)14(16)8-12/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5143 kcal/mol

Physical Properties
Molecular Weight: 330.235 g/mol	logS: -4.83624	SlogP: 4.41104	Reactive groups: 0

Topological Properties
Globularity: 0.174824	Sterimol/B1: 2.64914	Sterimol/B2: 3.74958	Sterimol/B3: 4.67166
Sterimol/B4: 7.48881	Sterimol/L: 13.4305

Surface and Volume Properties
Accessible surface: 515.529	Positive charged surface: 218.536	Negative charged surface: 296.993	Volume: 276.5
Hydrophobic surface: 434.638	Hydrophilic surface: 80.891

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.