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PUBCHEM-ZINC06154525

 MMsINC code: MMs03566804
Type: Neutral
Formula: C13H15F3N2O2S
SMILES:   S(CC(OCC)=O)c1nc(c2CCCCc2n1)C(F)(F)F
InChI:   InChI=1/C13H15F3N2O2S/c1-2-20-10(19)7-21-12-17-9-6-4-3-5-8(9)11(18-12)13(14,15)16/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.335 g/mol  logS: -4.94454  SlogP: 3.34084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215705  Sterimol/B1: 2.92729  Sterimol/B2: 2.97091  Sterimol/B3: 3.93471
  Sterimol/B4: 4.83477  Sterimol/L: 17.2089 
 
 Surface and Volume Properties
  Accessible surface: 533.044  Positive charged surface: 313.211  Negative charged surface: 219.833  Volume: 265.75
  Hydrophobic surface: 315.736  Hydrophilic surface: 217.308
 
 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.