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COMGENEX-ZINC06874565

 MMsINC code: MMs01221139
Type: Neutral
Formula: C17H21F3N2O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NC)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H21F3N2O2S/c1-10(2)8-13(15(24)21-3)22-14(23)9-25-16(22)11-4-6-12(7-5-11)17(18,19)20/h4-7,10,13,16H,8-9H2,1-3H3,(H,21,24)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.427 g/mol  logS: -5.23501  SlogP: 3.8471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231912  Sterimol/B1: 3.72811  Sterimol/B2: 4.09817  Sterimol/B3: 5.50733
  Sterimol/B4: 7.39399  Sterimol/L: 14.5645 
 
 Surface and Volume Properties
  Accessible surface: 573.609  Positive charged surface: 324.082  Negative charged surface: 249.527  Volume: 329.875
  Hydrophobic surface: 343.857  Hydrophilic surface: 229.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.