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PUBCHEM-ZINC06212569

 MMsINC code: MMs03616795
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(=O)(=O)(N\N=C(/C)\c1cc(O)ccc1)c1ccccc1
InChI:   InChI=1/C14H14N2O3S/c1-11(12-6-5-7-13(17)10-12)15-16-20(18,19)14-8-3-2-4-9-14/h2-10,16-17H,1H3/b15-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.45685  SlogP: 2.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105557  Sterimol/B1: 2.10375  Sterimol/B2: 3.01551  Sterimol/B3: 5.23727
  Sterimol/B4: 7.26912  Sterimol/L: 14.4762 
 
 Surface and Volume Properties
  Accessible surface: 512.024  Positive charged surface: 264.22  Negative charged surface: 247.804  Volume: 259
  Hydrophobic surface: 374.541  Hydrophilic surface: 137.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.