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PUBCHEM-ZINC06092115

 MMsINC code: MMs03538214
Type: Neutral
Formula: C8H6N2O5S
SMILES:   S(C(=O)N)c1cc(C(O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6N2O5S/c9-8(13)16-4-1-2-6(10(14)15)5(3-4)7(11)12/h1-3H,(H2,9,13)(H,11,12)

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Potential Energy
Epot(MMFF94)=36.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.211 g/mol  logS: -3.50043  SlogP: 1.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653273  Sterimol/B1: 2.74174  Sterimol/B2: 2.81371  Sterimol/B3: 3.70925
  Sterimol/B4: 6.22833  Sterimol/L: 12.2774 
 
 Surface and Volume Properties
  Accessible surface: 404.901  Positive charged surface: 181.578  Negative charged surface: 223.324  Volume: 184.75
  Hydrophobic surface: 104.706  Hydrophilic surface: 300.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03538215
PUBCHEM-ZINC06092115