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NCID-ZINC04824833

 MMsINC code: MMs02410395
Type: Neutral
Formula: C17H17N3O9S
SMILES:   S(OCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(OC)=O)(=O)(=O)c1
ccc(cc1)C
InChI:   InChI=1/C17H17N3O9S/c1-11-3-6-13(7-4-11)30(26,27)29-10-15(17(21)28-2)18-14-8-5-12(19(22)23)9-16(14)20(24)25/h3-9,15,18H,10H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=137.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.401 g/mol  logS: -5.83348  SlogP: 2.17042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111683  Sterimol/B1: 3.30572  Sterimol/B2: 3.54588  Sterimol/B3: 4.79134
  Sterimol/B4: 9.64512  Sterimol/L: 16.4975 
 
 Surface and Volume Properties
  Accessible surface: 655.741  Positive charged surface: 309.468  Negative charged surface: 346.273  Volume: 352.875
  Hydrophobic surface: 415.51  Hydrophilic surface: 240.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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.