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PUBCHEM-ZINC02899232

 MMsINC code: MMs02956167
Type: Neutral
Formula: C26H18N4O8S
SMILES:   S(=O)(=O)(c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(NC(=O
)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C26H18N4O8S/c31-25(17-1-9-21(10-2-17)29(33)34)27-19-5-13-23(14-6-19)39(37,38)24-15-7-20(8-16-24)28-26(32)18-3-11-22(12-4-18)30(35)36/h1-16H,(H,27,31)(H,28,32)

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Potential Energy
Epot(MMFF94)=178.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.516 g/mol  logS: -8.86987  SlogP: 4.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387495  Sterimol/B1: 2.82774  Sterimol/B2: 5.06085  Sterimol/B3: 5.07016
  Sterimol/B4: 6.52445  Sterimol/L: 26.5381 
 
 Surface and Volume Properties
  Accessible surface: 802.329  Positive charged surface: 320.365  Negative charged surface: 481.963  Volume: 453.5
  Hydrophobic surface: 507.843  Hydrophilic surface: 294.486
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.