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NCID-ZINC01594779

 MMsINC code: MMs02249100
Type: Neutral
Formula: C12H10N4O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(N)cc1
InChI:   InChI=1/C12H10N4O6S/c13-8-1-3-12(4-2-8)23(21,22)14-9-5-10(15(17)18)7-11(6-9)16(19)20/h1-7,14H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.3 g/mol  logS: -4.34806  SlogP: 1.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197992  Sterimol/B1: 2.3571  Sterimol/B2: 5.11644  Sterimol/B3: 5.55478
  Sterimol/B4: 5.8865  Sterimol/L: 13.3831 
 
 Surface and Volume Properties
  Accessible surface: 500.764  Positive charged surface: 201.457  Negative charged surface: 299.307  Volume: 260.25
  Hydrophobic surface: 195.374  Hydrophilic surface: 305.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.