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PUBCHEM-ZINC03649192

 MMsINC code: MMs03033501
Type: Neutral
Formula: C16H16ClNO3S
SMILES:   Clc1ccc(NC(=O)c2sccc2C)cc1C(OC(C)C)=O
InChI:   InChI=1/C16H16ClNO3S/c1-9(2)21-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)6-7-22-14/h4-9H,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=71.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -5.09245  SlogP: 4.52742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595825  Sterimol/B1: 2.53816  Sterimol/B2: 2.78741  Sterimol/B3: 4.53627
  Sterimol/B4: 8.69845  Sterimol/L: 15.1191 
 
 Surface and Volume Properties
  Accessible surface: 578.615  Positive charged surface: 298.692  Negative charged surface: 279.923  Volume: 301.125
  Hydrophobic surface: 485.624  Hydrophilic surface: 92.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.