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MMsINC code: MMs00648097

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(OCC(=O)NC(=S)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H15ClN2O3S/c1-21-13-8-4-12(5-9-13)18-16(23)19-15(20)10-22-14-6-2-11(17)3-7-14/h2-9H,10H2,1H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.651 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -5.67985	SlogP: 3.2406	Reactive groups: 0

Topological Properties
Globularity: 0.0120163	Sterimol/B1: 2.53221	Sterimol/B2: 3.35805	Sterimol/B3: 3.70322
Sterimol/B4: 3.84414	Sterimol/L: 22.0365

Surface and Volume Properties
Accessible surface: 602.229	Positive charged surface: 331.453	Negative charged surface: 270.776	Volume: 306.375
Hydrophobic surface: 466.004	Hydrophilic surface: 136.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.