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ENAMINE-ZINC03303219

 MMsINC code: MMs01359677
Type: Neutral
Formula: C13H11NO4S
SMILES:   s1cccc1CC(OCc1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C13H11NO4S/c15-13(8-12-5-2-6-19-12)18-9-10-3-1-4-11(7-10)14(16)17/h1-7H,8-9H2

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Potential Energy
Epot(MMFF94)=60.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -4.19288  SlogP: 3.20857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363711  Sterimol/B1: 2.46093  Sterimol/B2: 3.07543  Sterimol/B3: 3.25264
  Sterimol/B4: 6.49902  Sterimol/L: 16.5163 
 
 Surface and Volume Properties
  Accessible surface: 505.543  Positive charged surface: 228.87  Negative charged surface: 276.672  Volume: 241.125
  Hydrophobic surface: 383.702  Hydrophilic surface: 121.841
 
 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.