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ENAMINE-ZINC03296937

 MMsINC code: MMs01356452
Type: Neutral
Formula: C8H8N2O3S
SMILES:   S(NC(=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O3S/c1-6(11)9-14-8-5-3-2-4-7(8)10(12)13/h2-5H,1H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=61.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -3.48836  SlogP: 1.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081465  Sterimol/B1: 2.40521  Sterimol/B2: 3.79996  Sterimol/B3: 4.37073
  Sterimol/B4: 5.30518  Sterimol/L: 12.2178 
 
 Surface and Volume Properties
  Accessible surface: 390.459  Positive charged surface: 177.156  Negative charged surface: 213.303  Volume: 177.625
  Hydrophobic surface: 268.056  Hydrophilic surface: 122.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.