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ENAMINE-ZINC07140925

 MMsINC code: MMs01722552
Type: Neutral
Formula: C23H18N2O2S
SMILES:   s1cccc1C(=O)\C=C\c1cn(nc1-c1cc(OC)ccc1)-c1ccccc1
InChI:   InChI=1/C23H18N2O2S/c1-27-20-10-5-7-17(15-20)23-18(12-13-21(26)22-11-6-14-28-22)16-25(24-23)19-8-3-2-4-9-19/h2-16H,1H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -6.36965  SlogP: 5.5055  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187713  Sterimol/B1: 2.00688  Sterimol/B2: 3.10693  Sterimol/B3: 3.87739
  Sterimol/B4: 11.7486  Sterimol/L: 18.3582 
 
 Surface and Volume Properties
  Accessible surface: 680.483  Positive charged surface: 333.586  Negative charged surface: 346.897  Volume: 372.125
  Hydrophobic surface: 603.417  Hydrophilic surface: 77.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.