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PUBCHEM-ZINC06276910

 MMsINC code: MMs03653870
Type: Neutral
Formula: C14H10N4O2S
SMILES:   S=C(n1ncc2c1cc([N+](=O)[O-])cc2)Nc1ccccc1
InChI:   InChI=1/C14H10N4O2S/c19-18(20)12-7-6-10-9-15-17(13(10)8-12)14(21)16-11-4-2-1-3-5-11/h1-9H,(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.326 g/mol  logS: -5.63919  SlogP: 3.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247207  Sterimol/B1: 2.82586  Sterimol/B2: 2.83368  Sterimol/B3: 4.37609
  Sterimol/B4: 6.04317  Sterimol/L: 14.9118 
 
 Surface and Volume Properties
  Accessible surface: 494.223  Positive charged surface: 225.443  Negative charged surface: 262.826  Volume: 255.875
  Hydrophobic surface: 337.461  Hydrophilic surface: 156.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.