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PUBCHEM-ZINC02790633

 MMsINC code: MMs02927397
Type: Neutral
Formula: C16H11N5O7S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[
O-])cc1
InChI:   InChI=1/C16H11N5O7S2/c22-15(13-6-3-11(20(23)24)9-14(13)21(25)26)18-10-1-4-12(5-2-10)30(27,28)19-16-17-7-8-29-16/h1-9H,(H,17,19)(H,18,22)

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Potential Energy
Epot(MMFF94)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.424 g/mol  logS: -6.06854  SlogP: 3.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593123  Sterimol/B1: 2.36737  Sterimol/B2: 3.4681  Sterimol/B3: 5.27313
  Sterimol/B4: 6.4773  Sterimol/L: 18.3304 
 
 Surface and Volume Properties
  Accessible surface: 632.308  Positive charged surface: 258.655  Negative charged surface: 373.653  Volume: 339.25
  Hydrophobic surface: 336.489  Hydrophilic surface: 295.819
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.