MMsINC Database Search


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MMsINC code: MMs02667605

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2nccc(c2)C)cc1C

InChI:

InChI=1/C13H12Cl2N2O2S/c1-8-3-4-16-13(5-8)17-20(18,19)12-6-9(2)10(14)7-11(12)15/h3-7H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3155 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -4.20281	SlogP: 3.80604	Reactive groups: 0

Topological Properties
Globularity: 0.167644	Sterimol/B1: 3.52235	Sterimol/B2: 3.55947	Sterimol/B3: 5.46584
Sterimol/B4: 5.85841	Sterimol/L: 13.2757

Surface and Volume Properties
Accessible surface: 508.84	Positive charged surface: 233.862	Negative charged surface: 274.978	Volume: 271
Hydrophobic surface: 426.287	Hydrophilic surface: 82.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.