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PUBCHEM-ZINC03765903

 MMsINC code: MMs03074737
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S1\C(=C\c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C13H10N2O5S/c1-2-6-14-12(17)10(21-13(14)18)7-8-4-3-5-9(11(8)16)15(19)20/h2-5,7,16H,1,6H2/b10-7-

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Potential Energy
Epot(MMFF94)=79.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -3.90918  SlogP: 2.5227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308529  Sterimol/B1: 2.3715  Sterimol/B2: 3.74208  Sterimol/B3: 4.00885
  Sterimol/B4: 4.72316  Sterimol/L: 16.4476 
 
 Surface and Volume Properties
  Accessible surface: 488.919  Positive charged surface: 219.537  Negative charged surface: 269.381  Volume: 252.625
  Hydrophobic surface: 216.534  Hydrophilic surface: 272.385
 
 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: no related molecules available.