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MAYBRIDGE-ZINC04344373

 MMsINC code: MMs02169764
Type: Neutral
Formula: C9H10N2O5S
SMILES:   s1c(NC(=O)C)c(C(OC)=O)c(C)c1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O5S/c1-4-6(9(13)16-3)7(10-5(2)12)17-8(4)11(14)15/h1-3H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=69.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -3.20303  SlogP: 1.70972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453862  Sterimol/B1: 3.00579  Sterimol/B2: 3.07157  Sterimol/B3: 5.7126
  Sterimol/B4: 5.94792  Sterimol/L: 12.0445 
 
 Surface and Volume Properties
  Accessible surface: 446.122  Positive charged surface: 232.895  Negative charged surface: 213.228  Volume: 209.125
  Hydrophobic surface: 292.816  Hydrophilic surface: 153.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.