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MAYBRIDGE-ZINC00137983

 MMsINC code: MMs02138761
Type: Neutral
Formula: C12H13F3N2S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C=1NCCCN=1
InChI:   InChI=1/C12H13F3N2S/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11/h1,3-4,7H,2,5-6,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.31 g/mol  logS: -4.08078  SlogP: 3.8658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664258  Sterimol/B1: 2.45631  Sterimol/B2: 3.42145  Sterimol/B3: 3.87986
  Sterimol/B4: 6.00851  Sterimol/L: 14.9395 
 
 Surface and Volume Properties
  Accessible surface: 483.932  Positive charged surface: 274.613  Negative charged surface: 209.319  Volume: 234.125
  Hydrophobic surface: 294.218  Hydrophilic surface: 189.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.