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ENAMINE-ZINC04828447

 MMsINC code: MMs01554136
Type: Neutral
Formula: C16H14N2O4S
SMILES:   S(C(C(OCC)=O)c1ccccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H14N2O4S/c1-2-20-15(19)13(11-7-4-3-5-8-11)23-16-18-17-14(22-16)12-9-6-10-21-12/h3-10,13H,2H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -7.04578  SlogP: 3.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711965  Sterimol/B1: 2.44467  Sterimol/B2: 2.67114  Sterimol/B3: 4.74433
  Sterimol/B4: 7.38316  Sterimol/L: 18.0149 
 
 Surface and Volume Properties
  Accessible surface: 579.854  Positive charged surface: 313.241  Negative charged surface: 266.613  Volume: 295.75
  Hydrophobic surface: 424.183  Hydrophilic surface: 155.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.