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ENAMINE-ZINC03488564

 MMsINC code: MMs01469823
Type: Neutral
Formula: C16H14ClNO3S
SMILES:   Clc1ccc(SC)cc1C(OCC(=O)Nc1ccccc1)=O
InChI:   InChI=1/C16H14ClNO3S/c1-22-12-7-8-14(17)13(9-12)16(20)21-10-15(19)18-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=86.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.811 g/mol  logS: -5.51873  SlogP: 3.8574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012616  Sterimol/B1: 2.54463  Sterimol/B2: 2.54982  Sterimol/B3: 2.95017
  Sterimol/B4: 8.52475  Sterimol/L: 17.0659 
 
 Surface and Volume Properties
  Accessible surface: 574.459  Positive charged surface: 289.616  Negative charged surface: 284.843  Volume: 295.5
  Hydrophobic surface: 456.2  Hydrophilic surface: 118.259
 
 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.