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ENAMINE-ZINC03256050

 MMsINC code: MMs01333520
Type: Neutral
Formula: C20H18N2OS
SMILES:   S=C(Nc1ccccc1C)Nc1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C20H18N2OS/c1-15-8-5-6-13-19(15)22-20(24)21-16-9-7-12-18(14-16)23-17-10-3-2-4-11-17/h2-14H,1H3,(H2,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -6.41187  SlogP: 5.59622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371039  Sterimol/B1: 1.969  Sterimol/B2: 3.6356  Sterimol/B3: 4.0193
  Sterimol/B4: 6.8221  Sterimol/L: 18.9831 
 
 Surface and Volume Properties
  Accessible surface: 598.657  Positive charged surface: 334.632  Negative charged surface: 264.025  Volume: 324.875
  Hydrophobic surface: 524.44  Hydrophilic surface: 74.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.