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PUBCHEM-ZINC04214843

 MMsINC code: MMs03102053
Type: Neutral
Formula: C13H9N3O2S
SMILES:   S=C=Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H9N3O2S/c17-16(18)13-7-5-12(6-8-13)15-11-3-1-10(2-4-11)14-9-19/h1-8,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.3 g/mol  logS: -4.97902  SlogP: 4.0727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464877  Sterimol/B1: 2.32716  Sterimol/B2: 2.48822  Sterimol/B3: 3.71897
  Sterimol/B4: 7.47161  Sterimol/L: 15.1544 
 
 Surface and Volume Properties
  Accessible surface: 475.693  Positive charged surface: 190.211  Negative charged surface: 285.482  Volume: 241.375
  Hydrophobic surface: 256.981  Hydrophilic surface: 218.712
 
 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.