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KEYORGANICS-ZINC04052127

 MMsINC code: MMs02119623
Type: Tautomer
Formula: C20H18N2O2S
SMILES:   s1c(nc(C)c1C(=O)\C=C/Nc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C20H18N2O2S/c1-14-19(25-20(22-14)15-6-4-3-5-7-15)18(23)12-13-21-16-8-10-17(24-2)11-9-16/h3-13,21H,1-2H3/b13-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -5.62514  SlogP: 4.93562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0040023  Sterimol/B1: 2.13191  Sterimol/B2: 2.32409  Sterimol/B3: 2.76217
  Sterimol/B4: 7.63283  Sterimol/L: 21.9006 
 
 Surface and Volume Properties
  Accessible surface: 625.042  Positive charged surface: 363.475  Negative charged surface: 261.567  Volume: 335.625
  Hydrophobic surface: 576.012  Hydrophilic surface: 49.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02119622
KEYORGANICS-ZINC04052127