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COMGENEX-ZINC06874568

 MMsINC code: MMs01221140
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1343 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: 0.198262  Sterimol/B1: 2.28014  Sterimol/B2: 2.38422  Sterimol/B3: 5.74556
  Sterimol/B4: 8.69225  Sterimol/L: 14.7677 
 
 Surface and Volume Properties
  Accessible surface: 570.834  Positive charged surface: 313.649  Negative charged surface: 257.185  Volume: 327.625
  Hydrophobic surface: 338.134  Hydrophilic surface: 232.7
 
 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.