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PUBCHEM-ZINC02953428

 MMsINC code: MMs02965982
Type: Neutral
Formula: C14H12N2O7S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C14H12N2O7S/c1-2-23-12(18)7-15-13(19)11(24-14(15)20)6-8-3-4-10(17)9(5-8)16(21)22/h3-6,17H,2,7H2,1H3/b11-6-

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Potential Energy
Epot(MMFF94)=76.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.323 g/mol  logS: -4.14833  SlogP: 1.8998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305352  Sterimol/B1: 2.76248  Sterimol/B2: 4.0234  Sterimol/B3: 4.13913
  Sterimol/B4: 5.14682  Sterimol/L: 18.2281 
 
 Surface and Volume Properties
  Accessible surface: 563.678  Positive charged surface: 289.984  Negative charged surface: 273.694  Volume: 282.25
  Hydrophobic surface: 280.137  Hydrophilic surface: 283.541
 
 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.