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CHEMBRIDGE-ZINC02852199

 MMsINC code: MMs00727064
Type: Neutral
Formula: C13H12N2O6S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)c(OC)c2)\C(=O)N(CC)C1=O
InChI:   InChI=1/C13H12N2O6S/c1-3-14-12(17)10(22-13(14)18)6-7-4-8(15(19)20)11(16)9(5-7)21-2/h4-6,16H,3H2,1-2H3/b10-6-

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Potential Energy
Epot(MMFF94)=85.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.313 g/mol  logS: -3.79054  SlogP: 2.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284933  Sterimol/B1: 2.37199  Sterimol/B2: 3.57319  Sterimol/B3: 4.58473
  Sterimol/B4: 6.36987  Sterimol/L: 15.7228 
 
 Surface and Volume Properties
  Accessible surface: 510.566  Positive charged surface: 282.058  Negative charged surface: 228.508  Volume: 263.375
  Hydrophobic surface: 265.532  Hydrophilic surface: 245.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.