MMsINC Database Search


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MMsINC code: MMs02581219

Type: Neutral
Formula: C₁₃H₁₂ClNO₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2cc(ccc2)C)ccc1

InChI:

InChI=1/C13H12ClNO2S/c1-10-4-2-6-12(8-10)15-18(16,17)13-7-3-5-11(14)9-13/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.416 kcal/mol

Physical Properties
Molecular Weight: 281.763 g/mol	logS: -4.25493	SlogP: 3.44922	Reactive groups: 0

Topological Properties
Globularity: 0.273092	Sterimol/B1: 2.4492	Sterimol/B2: 2.7079	Sterimol/B3: 5.94713
Sterimol/B4: 6.26651	Sterimol/L: 11.6244

Surface and Volume Properties
Accessible surface: 473.058	Positive charged surface: 212.85	Negative charged surface: 260.208	Volume: 241.625
Hydrophobic surface: 393.585	Hydrophilic surface: 79.473

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.