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ENAMINE-ZINC03167079

 MMsINC code: MMs01292992
Type: Neutral
Formula: C17H12N6O7S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=
O)[O-])cc1
InChI:   InChI=1/C17H12N6O7S/c24-16(14-7-4-12(22(25)26)10-15(14)23(27)28)20-11-2-5-13(6-3-11)31(29,30)21-17-18-8-1-9-19-17/h1-10H,(H,20,24)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.384 g/mol  logS: -6.10177  SlogP: 2.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575356  Sterimol/B1: 2.51209  Sterimol/B2: 3.3887  Sterimol/B3: 4.32706
  Sterimol/B4: 7.99212  Sterimol/L: 18.9981 
 
 Surface and Volume Properties
  Accessible surface: 633.273  Positive charged surface: 293.056  Negative charged surface: 340.217  Volume: 343
  Hydrophobic surface: 342.307  Hydrophilic surface: 290.966
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.