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CHEMDIV-ZINC04124634

 MMsINC code: MMs00928222
Type: Neutral
Formula: C11H13F3N2S
SMILES:   S(C)c1nc(c2CC(CCc2n1)C)C(F)(F)F
InChI:   InChI=1/C11H13F3N2S/c1-6-3-4-8-7(5-6)9(11(12,13)14)16-10(15-8)17-2/h6H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.299 g/mol  logS: -4.72438  SlogP: 3.65354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528392  Sterimol/B1: 2.8218  Sterimol/B2: 3.07152  Sterimol/B3: 3.7319
  Sterimol/B4: 5.10856  Sterimol/L: 13.6583 
 
 Surface and Volume Properties
  Accessible surface: 437.884  Positive charged surface: 230.668  Negative charged surface: 207.217  Volume: 219
  Hydrophobic surface: 257.089  Hydrophilic surface: 180.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.