MMsINC Database Search


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MMsINC code: MMs00194972

Type: Neutral
Formula: C₁₃H₁₀Cl₃NO₂S

SMILES:

Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6064 kcal/mol

Physical Properties
Molecular Weight: 350.653 g/mol	logS: -5.72351	SlogP: 4.75602	Reactive groups: 0

Topological Properties
Globularity: 0.245503	Sterimol/B1: 3.75795	Sterimol/B2: 4.06091	Sterimol/B3: 4.24851
Sterimol/B4: 6.18662	Sterimol/L: 12.6717

Surface and Volume Properties
Accessible surface: 505.961	Positive charged surface: 182.104	Negative charged surface: 323.857	Volume: 274
Hydrophobic surface: 433.163	Hydrophilic surface: 72.798

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.