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KEYORGANICS-ZINC01393529

 MMsINC code: MMs02101457
Type: Neutral
Formula: C22H18N2O3S
SMILES:   s1cccc1C(=O)n1nc(c(c1)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H18N2O3S/c1-26-17-9-5-15(6-10-17)19-14-24(22(25)20-4-3-13-28-20)23-21(19)16-7-11-18(27-2)12-8-16/h3-14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -6.59913  SlogP: 4.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457961  Sterimol/B1: 2.47806  Sterimol/B2: 2.81081  Sterimol/B3: 4.11998
  Sterimol/B4: 9.55765  Sterimol/L: 17.9852 
 
 Surface and Volume Properties
  Accessible surface: 651.074  Positive charged surface: 394.006  Negative charged surface: 257.069  Volume: 363.875
  Hydrophobic surface: 563.298  Hydrophilic surface: 87.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.