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PUBCHEM-ZINC06322348

 MMsINC code: MMs03674359
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(CC(N)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O6S/c10-8(9(12)13)5-18(16,17)7-3-1-6(2-4-7)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.003  SlogP: -0.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096722  Sterimol/B1: 2.69226  Sterimol/B2: 2.85256  Sterimol/B3: 4.72662
  Sterimol/B4: 4.81606  Sterimol/L: 13.6743 
 
 Surface and Volume Properties
  Accessible surface: 444.446  Positive charged surface: 191.141  Negative charged surface: 253.305  Volume: 211.125
  Hydrophobic surface: 170.49  Hydrophilic surface: 273.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03674360
PUBCHEM-ZINC06322348