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ENAMINE-ZINC03124959

 MMsINC code: MMs01290881
Type: Neutral
Formula: C8H8N2O3S
SMILES:   S(NC(=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O3S/c1-6(11)9-14-8-4-2-7(3-5-8)10(12)13/h2-5H,1H3,(H,9,11)

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Potential Energy
Epot(MMFF94)=58.5124 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: 0.00748284  Sterimol/B1: 2.36755  Sterimol/B2: 2.4018  Sterimol/B3: 3.3113
  Sterimol/B4: 4.8777  Sterimol/L: 14.0443 
 
 Surface and Volume Properties
  Accessible surface: 397.79  Positive charged surface: 157.723  Negative charged surface: 240.067  Volume: 176.875
  Hydrophobic surface: 264.062  Hydrophilic surface: 133.728
 
 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.