MMsINC Database Search


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MMsINC code: MMs03326084

Type: Neutral
Formula: C₁₃H₁₀Cl₃NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1C

InChI:

InChI=1/C13H10Cl3NO2S/c1-8-2-3-9(14)6-12(8)17-20(18,19)13-7-10(15)4-5-11(13)16/h2-7,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0016 kcal/mol

Physical Properties
Molecular Weight: 350.653 g/mol	logS: -5.41006	SlogP: 4.75602	Reactive groups: 0

Topological Properties
Globularity: 0.130382	Sterimol/B1: 3.60117	Sterimol/B2: 3.60547	Sterimol/B3: 4.37295
Sterimol/B4: 6.88616	Sterimol/L: 12.4465

Surface and Volume Properties
Accessible surface: 493.169	Positive charged surface: 163.077	Negative charged surface: 330.091	Volume: 273.625
Hydrophobic surface: 426.04	Hydrophilic surface: 67.129

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.