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PUBCHEM-ZINC06525254

 MMsINC code: MMs03783239
Type: Neutral
Formula: C10H9N3O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2C=CCC2=O)cc1
InChI:   InChI=1/C10H9N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h1,3-6H,2H2,(H2,11,17,18)

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Potential Energy
Epot(MMFF94)=59.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.264 g/mol  logS: -2.80115  SlogP: 0.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990458  Sterimol/B1: 2.46614  Sterimol/B2: 3.25084  Sterimol/B3: 4.37045
  Sterimol/B4: 6.50867  Sterimol/L: 13.1668 
 
 Surface and Volume Properties
  Accessible surface: 445.517  Positive charged surface: 209.657  Negative charged surface: 235.861  Volume: 217.375
  Hydrophobic surface: 192.488  Hydrophilic surface: 253.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03783240
PUBCHEM-ZINC06525254