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IBS-ZINC01813038

 MMsINC code: MMs01776418
Type: Neutral
Formula: C17H14N4O6S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H14N4O6S2/c22-16(11-27-14-5-3-13(4-6-14)21(23)24)19-12-1-7-15(8-2-12)29(25,26)20-17-18-9-10-28-17/h1-10H,11H2,(H,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=93.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.453 g/mol  logS: -5.35513  SlogP: 2.8696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024187  Sterimol/B1: 3.14061  Sterimol/B2: 3.80498  Sterimol/B3: 3.86122
  Sterimol/B4: 6.28884  Sterimol/L: 20.9814 
 
 Surface and Volume Properties
  Accessible surface: 653.448  Positive charged surface: 312.718  Negative charged surface: 340.73  Volume: 347.625
  Hydrophobic surface: 406.727  Hydrophilic surface: 246.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.