MMsINC Database Search


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MMsINC code: MMs03164580

Type: Neutral
Formula: C₁₅H₁₆ClNO₂S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H16ClNO2S/c1-12(14-5-3-2-4-6-14)17-20(18,19)11-13-7-9-15(16)10-8-13/h2-10,12,17H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8632 kcal/mol

Physical Properties
Molecular Weight: 309.817 g/mol	logS: -3.9963	SlogP: 3.8825	Reactive groups: 0

Topological Properties
Globularity: 0.114782	Sterimol/B1: 2.13183	Sterimol/B2: 4.0293	Sterimol/B3: 4.3983
Sterimol/B4: 6.0975	Sterimol/L: 16.7263

Surface and Volume Properties
Accessible surface: 541.138	Positive charged surface: 253.488	Negative charged surface: 287.65	Volume: 280
Hydrophobic surface: 455.956	Hydrophilic surface: 85.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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.