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COMGENEX-ZINC04569319

 MMsINC code: MMs01146992
Type: Neutral
Formula: C21H21FN2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(C)=C(Cc2cc(F)ccc2)C(=O)N1C
InChI:   InChI=1/C21H21FN2O2S/c1-14-19(12-15-6-4-8-17(22)10-15)20(25)24(2)21(23-14)27-13-16-7-5-9-18(11-16)26-3/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.475 g/mol  logS: -5.86683  SlogP: 4.67857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102071  Sterimol/B1: 2.13741  Sterimol/B2: 4.06574  Sterimol/B3: 6.30509
  Sterimol/B4: 6.95684  Sterimol/L: 17.8104 
 
 Surface and Volume Properties
  Accessible surface: 643.685  Positive charged surface: 417.302  Negative charged surface: 226.384  Volume: 360.75
  Hydrophobic surface: 573.451  Hydrophilic surface: 70.234
 
 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.