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KEYORGANICS-ZINC01383397

 MMsINC code: MMs02094667
Type: Neutral
Formula: C16H17F3N2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(=CC(=O)N1CCC)C(F)(F)F
InChI:   InChI=1/C16H17F3N2O2S/c1-3-7-21-14(22)9-13(16(17,18)19)20-15(21)24-10-11-5-4-6-12(8-11)23-2/h4-6,8-9H,3,7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.384 g/mol  logS: -5.3375  SlogP: 4.6691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854876  Sterimol/B1: 2.03895  Sterimol/B2: 3.92502  Sterimol/B3: 4.10703
  Sterimol/B4: 10.0362  Sterimol/L: 15.4709 
 
 Surface and Volume Properties
  Accessible surface: 588.724  Positive charged surface: 331.313  Negative charged surface: 257.411  Volume: 307.75
  Hydrophobic surface: 386.56  Hydrophilic surface: 202.164
 
 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.