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PUBCHEM-ZINC02391005

 MMsINC code: MMs02887044
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(NC(C(O)=O)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4S/c1-6(9(12)13)10-16-8-5-3-2-4-7(8)11(14)15/h2-6,10H,1H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -3.21685  SlogP: 1.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506911  Sterimol/B1: 2.97861  Sterimol/B2: 3.50197  Sterimol/B3: 3.63644
  Sterimol/B4: 5.44873  Sterimol/L: 13.0476 
 
 Surface and Volume Properties
  Accessible surface: 425.778  Positive charged surface: 208.407  Negative charged surface: 217.37  Volume: 202.25
  Hydrophobic surface: 243.003  Hydrophilic surface: 182.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02887045
PUBCHEM-ZINC02391005