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MMsINC code: MMs02708868

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cc(ccc1C)C(=O)NNC(=O)CSc1ccccc1

InChI:

InChI=1/C16H15ClN2O2S/c1-11-7-8-12(9-14(11)17)16(21)19-18-15(20)10-22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2388 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.526	SlogP: 3.20172	Reactive groups: 0

Topological Properties
Globularity: 0.00293935	Sterimol/B1: 2.37822	Sterimol/B2: 2.51226	Sterimol/B3: 4.23702
Sterimol/B4: 4.74313	Sterimol/L: 20.0557

Surface and Volume Properties
Accessible surface: 582.317	Positive charged surface: 274.12	Negative charged surface: 308.197	Volume: 301.75
Hydrophobic surface: 446.698	Hydrophilic surface: 135.619

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.