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IBS-ZINC01901141

 MMsINC code: MMs01780252
Type: Neutral
Formula: C11H8N2O5S
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(C)C1=O
InChI:   InChI=1/C11H8N2O5S/c1-12-10(15)9(19-11(12)16)5-6-2-3-8(14)7(4-6)13(17)18/h2-5,14H,1H3/b9-5-

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Potential Energy
Epot(MMFF94)=70.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.26 g/mol  logS: -3.41295  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151752  Sterimol/B1: 2.28507  Sterimol/B2: 2.87861  Sterimol/B3: 4.53909
  Sterimol/B4: 4.75423  Sterimol/L: 13.7356 
 
 Surface and Volume Properties
  Accessible surface: 446.417  Positive charged surface: 218.529  Negative charged surface: 227.888  Volume: 220.625
  Hydrophobic surface: 217.537  Hydrophilic surface: 228.88
 
 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.