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PUBCHEM-ZINC02790493

 MMsINC code: MMs02927381
Type: Neutral
Formula: C16H12N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C16H12N4O5S2/c21-15(11-2-1-3-13(10-11)20(22)23)18-12-4-6-14(7-5-12)27(24,25)19-16-17-8-9-26-16/h1-10H,(H,17,19)(H,18,21)

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Potential Energy
Epot(MMFF94)=80.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.427 g/mol  logS: -5.27831  SlogP: 3.1044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301844  Sterimol/B1: 2.90516  Sterimol/B2: 3.37205  Sterimol/B3: 3.76879
  Sterimol/B4: 7.23879  Sterimol/L: 18.5563 
 
 Surface and Volume Properties
  Accessible surface: 597.083  Positive charged surface: 265.297  Negative charged surface: 331.786  Volume: 320.625
  Hydrophobic surface: 362.728  Hydrophilic surface: 234.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.