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ENAMINE-ZINC02659962

 MMsINC code: MMs01281526
Type: Neutral
Formula: C16H11N5O7S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O
-])c2)cc1
InChI:   InChI=1/C16H11N5O7S2/c22-15(10-7-12(20(23)24)9-13(8-10)21(25)26)18-11-1-3-14(4-2-11)30(27,28)19-16-17-5-6-29-16/h1-9H,(H,17,19)(H,18,22)

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Potential Energy
Epot(MMFF94)=92.6757 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: 0.0295409  Sterimol/B1: 2.66679  Sterimol/B2: 2.67346  Sterimol/B3: 4.28976
  Sterimol/B4: 7.97901  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 632.728  Positive charged surface: 242.856  Negative charged surface: 389.872  Volume: 339.125
  Hydrophobic surface: 318.639  Hydrophilic surface: 314.089
 
 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.