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NCID-ZINC01701406

 MMsINC code: MMs02330986
Type: Ionized
Formula: C9H13N2O4S+
SMILES:   s1c(C)c([N+](=O)[O-])cc1C(OCC[NH2+]C)=O
InChI:   InChI=1/C9H12N2O4S/c1-6-7(11(13)14)5-8(16-6)9(12)15-4-3-10-2/h5,10H,3-4H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=32.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -2.41945  SlogP: 0.31472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289133  Sterimol/B1: 2.30751  Sterimol/B2: 2.83575  Sterimol/B3: 2.8519
  Sterimol/B4: 6.82333  Sterimol/L: 14.4765 
 
 Surface and Volume Properties
  Accessible surface: 460.29  Positive charged surface: 284.117  Negative charged surface: 176.172  Volume: 214.625
  Hydrophobic surface: 286.905  Hydrophilic surface: 173.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02330985
NCID-ZINC01701406