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MMsINC code: MMs01625054

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(cc2)CSC)cc1

InChI:

InChI=1/C16H16ClNOS/c1-11-9-14(17)7-8-15(11)18-16(19)13-5-3-12(4-6-13)10-20-2/h3-9H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3383 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.21507	SlogP: 5.03012	Reactive groups: 0

Topological Properties
Globularity: 0.017826	Sterimol/B1: 2.0642	Sterimol/B2: 2.89831	Sterimol/B3: 3.11754
Sterimol/B4: 6.51862	Sterimol/L: 18.8855

Surface and Volume Properties
Accessible surface: 553.043	Positive charged surface: 276.394	Negative charged surface: 276.649	Volume: 287.625
Hydrophobic surface: 482.566	Hydrophilic surface: 70.477

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.