MMsINC Database Search


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MMsINC code: MMs01229933

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc(C)c(NC(=O)CSCc2ccccc2)cc1

InChI:

InChI=1/C16H16ClNOS/c1-12-9-14(17)7-8-15(12)18-16(19)11-20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2742 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.24151	SlogP: 4.78672	Reactive groups: 0

Topological Properties
Globularity: 0.0387406	Sterimol/B1: 1.969	Sterimol/B2: 3.60307	Sterimol/B3: 3.75805
Sterimol/B4: 6.83202	Sterimol/L: 18.3203

Surface and Volume Properties
Accessible surface: 564.119	Positive charged surface: 297.301	Negative charged surface: 266.818	Volume: 287.875
Hydrophobic surface: 497.873	Hydrophilic surface: 66.246

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