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ENAMINE-ZINC05128412

 MMsINC code: MMs01591204
Type: Neutral
Formula: C13H9NO3S
SMILES:   s1cc(cc1)\C=C\C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H9NO3S/c15-13(5-4-10-6-7-18-9-10)11-2-1-3-12(8-11)14(16)17/h1-9H/b5-4+

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Potential Energy
Epot(MMFF94)=69.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.40749  SlogP: 3.5524  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.76174e-07  Sterimol/B1: 2.18365  Sterimol/B2: 2.18635  Sterimol/B3: 2.56463
  Sterimol/B4: 5.87483  Sterimol/L: 16.3284 
 
 Surface and Volume Properties
  Accessible surface: 462.678  Positive charged surface: 150.487  Negative charged surface: 312.19  Volume: 227.75
  Hydrophobic surface: 345.251  Hydrophilic surface: 117.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.