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COMGENEX-ZINC04953814

 MMsINC code: MMs01171708
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S(Cc1ccccc1OC)C1=NC(C)=C(Cc2ccccc2)C(=O)N1C
InChI:   InChI=1/C21H22N2O2S/c1-15-18(13-16-9-5-4-6-10-16)20(24)23(2)21(22-15)26-14-17-11-7-8-12-19(17)25-3/h4-12H,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.57185  SlogP: 4.53947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127334  Sterimol/B1: 2.15682  Sterimol/B2: 4.8396  Sterimol/B3: 5.23162
  Sterimol/B4: 7.18972  Sterimol/L: 17.2816 
 
 Surface and Volume Properties
  Accessible surface: 634.756  Positive charged surface: 430.085  Negative charged surface: 204.671  Volume: 360.25
  Hydrophobic surface: 574.685  Hydrophilic surface: 60.071
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.