MMsINC Database Search


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MMsINC code: MMs02349309

Type: Neutral
Formula: C₁₆H₁₇ClO₂S

SMILES:

ClC(CS(=O)(=O)c1ccccc1)c1c(cccc1C)C

InChI:

InChI=1/C16H17ClO2S/c1-12-7-6-8-13(2)16(12)15(17)11-20(18,19)14-9-4-3-5-10-14/h3-10,15H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6318 kcal/mol

Physical Properties
Molecular Weight: 308.829 g/mol	logS: -5.00659	SlogP: 4.15274	Reactive groups: 0

Topological Properties
Globularity: 0.119453	Sterimol/B1: 2.41501	Sterimol/B2: 3.9014	Sterimol/B3: 4.32121
Sterimol/B4: 6.89883	Sterimol/L: 14.3366

Surface and Volume Properties
Accessible surface: 514.254	Positive charged surface: 245.178	Negative charged surface: 269.076	Volume: 283.5
Hydrophobic surface: 422.462	Hydrophilic surface: 91.792

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.