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PUBCHEM-ZINC03028595

 MMsINC code: MMs02982605
Type: Neutral
Formula: C14H12N2O3S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])\C=N\OC)c1ccccc1
InChI:   InChI=1/C14H12N2O3S/c1-19-15-10-11-7-8-14(13(9-11)16(17)18)20-12-5-3-2-4-6-12/h2-10H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -5.25403  SlogP: 3.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658123  Sterimol/B1: 2.27203  Sterimol/B2: 3.6353  Sterimol/B3: 3.71495
  Sterimol/B4: 9.01661  Sterimol/L: 14.5373 
 
 Surface and Volume Properties
  Accessible surface: 523.652  Positive charged surface: 298.044  Negative charged surface: 225.608  Volume: 258.75
  Hydrophobic surface: 389.522  Hydrophilic surface: 134.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.