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ENAMINE-ZINC03397777

 MMsINC code: MMs01418171
Type: Neutral
Formula: C16H14ClNO3S
SMILES:   Clc1ccc(cc1)\C=C\C(OCC(=O)NCc1sccc1)=O
InChI:   InChI=1/C16H14ClNO3S/c17-13-6-3-12(4-7-13)5-8-16(20)21-11-15(19)18-10-14-2-1-9-22-14/h1-9H,10-11H2,(H,18,19)/b8-5+

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Potential Energy
Epot(MMFF94)=50.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.811 g/mol  logS: -4.75386  SlogP: 3.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133807  Sterimol/B1: 2.75196  Sterimol/B2: 3.41076  Sterimol/B3: 4.45115
  Sterimol/B4: 4.46031  Sterimol/L: 21.7026 
 
 Surface and Volume Properties
  Accessible surface: 608  Positive charged surface: 277.3  Negative charged surface: 330.7  Volume: 299.125
  Hydrophobic surface: 504.258  Hydrophilic surface: 103.742
 
 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.