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ENAMINE-ZINC04562960

 MMsINC code: MMs01547422
Type: Neutral
Formula: C16H16ClNO3S
SMILES:   Clc1sc(cc1)C(OCC(=O)Nc1ccccc1C(C)C)=O
InChI:   InChI=1/C16H16ClNO3S/c1-10(2)11-5-3-4-6-12(11)18-15(19)9-21-16(20)13-7-8-14(17)22-13/h3-8,10H,9H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=76.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -5.80617  SlogP: 4.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349661  Sterimol/B1: 2.46434  Sterimol/B2: 2.55448  Sterimol/B3: 4.72915
  Sterimol/B4: 7.21193  Sterimol/L: 17.2074 
 
 Surface and Volume Properties
  Accessible surface: 586.97  Positive charged surface: 285.991  Negative charged surface: 300.979  Volume: 300.125
  Hydrophobic surface: 469.165  Hydrophilic surface: 117.805
 
 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.