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ENAMINE-ZINC03124305

 MMsINC code: MMs01290845
Type: Neutral
Formula: C15H13N3O8S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=NC(OCC)=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C15H13N3O8S/c1-2-25-15(19)16-27(24,14-9-5-12(6-10-14)18(22)23)26-13-7-3-11(4-8-13)17(20)21/h3-10H,2H2,1H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.348 g/mol  logS: -5.79468  SlogP: 3.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751816  Sterimol/B1: 2.3209  Sterimol/B2: 3.21943  Sterimol/B3: 4.23302
  Sterimol/B4: 9.94286  Sterimol/L: 17.2732 
 
 Surface and Volume Properties
  Accessible surface: 591.969  Positive charged surface: 250.719  Negative charged surface: 341.25  Volume: 312.875
  Hydrophobic surface: 345.508  Hydrophilic surface: 246.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.