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PUBCHEM-ZINC05533024

 MMsINC code: MMs03300503
Type: Neutral
Formula: C15H11N3O4S
SMILES:   S1\C(=C\c2oc([N+](=O)[O-])cc2)\C(=O)N=C1Nc1cc(ccc1)C
InChI:   InChI=1/C15H11N3O4S/c1-9-3-2-4-10(7-9)16-15-17-14(19)12(23-15)8-11-5-6-13(22-11)18(20)21/h2-8H,1H3,(H,16,17,19)/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.336 g/mol  logS: -6.33627  SlogP: 3.57862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138669  Sterimol/B1: 2.21828  Sterimol/B2: 2.721  Sterimol/B3: 3.22656
  Sterimol/B4: 6.69894  Sterimol/L: 16.8666 
 
 Surface and Volume Properties
  Accessible surface: 551.009  Positive charged surface: 257.459  Negative charged surface: 293.55  Volume: 279.875
  Hydrophobic surface: 335.215  Hydrophilic surface: 215.794
 
 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.