MMsINC Database Search


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MMsINC code: MMs00556901

Type: Neutral
Formula: C₁₂H₁₆ClNO₂S

SMILES:

ClC1CCCC1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C12H16ClNO2S/c1-9-5-7-10(8-6-9)17(15,16)14-12-4-2-3-11(12)13/h5-8,11-12,14H,2-4H2,1H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7893 kcal/mol

Physical Properties
Molecular Weight: 273.784 g/mol	logS: -3.21621	SlogP: 2.85312	Reactive groups: 0

Topological Properties
Globularity: 0.128705	Sterimol/B1: 2.87755	Sterimol/B2: 3.24856	Sterimol/B3: 3.77938
Sterimol/B4: 6.54949	Sterimol/L: 13.144

Surface and Volume Properties
Accessible surface: 449.371	Positive charged surface: 263.249	Negative charged surface: 186.122	Volume: 241.625
Hydrophobic surface: 341.323	Hydrophilic surface: 108.048

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

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.