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PUBCHEM-ZINC02991737

 MMsINC code: MMs02976294
Type: Neutral
Formula: C13H8N2O5S
SMILES:   S1\C(=C\c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C13H8N2O5S/c1-2-6-14-12(17)10(21-13(14)18)7-8-4-3-5-9(11(8)16)15(19)20/h1,3-5,7,16H,6H2/b10-7-

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Potential Energy
Epot(MMFF94)=74.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.282 g/mol  logS: -4.3316  SlogP: 1.96991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402257  Sterimol/B1: 2.3278  Sterimol/B2: 2.92799  Sterimol/B3: 4.45546
  Sterimol/B4: 5.58391  Sterimol/L: 15.7979 
 
 Surface and Volume Properties
  Accessible surface: 489.374  Positive charged surface: 192.855  Negative charged surface: 296.519  Volume: 247.875
  Hydrophobic surface: 248.217  Hydrophilic surface: 241.157
 
 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.