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MMsINC code: MMs02558803

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc(C)c(NC(=O)CSCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-12-9-13(18)7-8-15(12)20-17(22)11-23-10-16(21)19-14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.752 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.47004	SlogP: 3.95882	Reactive groups: 0

Topological Properties
Globularity: 0.0179396	Sterimol/B1: 2.13272	Sterimol/B2: 2.46058	Sterimol/B3: 3.55487
Sterimol/B4: 6.57191	Sterimol/L: 20.7117

Surface and Volume Properties
Accessible surface: 614.942	Positive charged surface: 327.859	Negative charged surface: 287.083	Volume: 317.125
Hydrophobic surface: 508.861	Hydrophilic surface: 106.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.