MMsINC Database Search


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MMsINC code: MMs01972981

Type: Neutral
Formula: C₁₄H₁₃Cl₂NO₂S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9303 kcal/mol

Physical Properties
Molecular Weight: 330.235 g/mol	logS: -5.46314	SlogP: 4.41104	Reactive groups: 0

Topological Properties
Globularity: 0.244381	Sterimol/B1: 3.58457	Sterimol/B2: 3.97904	Sterimol/B3: 4.95383
Sterimol/B4: 5.36088	Sterimol/L: 12.5141

Surface and Volume Properties
Accessible surface: 492.049	Positive charged surface: 227.083	Negative charged surface: 264.966	Volume: 271.875
Hydrophobic surface: 424.312	Hydrophilic surface: 67.737

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.