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PUBCHEM-ZINC02783609

 MMsINC code: MMs02925226
Type: Neutral
Formula: C12H12F3N3S
SMILES:   s1cccc1C1Nc2n(nc(c2)C)C(C1)C(F)(F)F
InChI:   InChI=1/C12H12F3N3S/c1-7-5-11-16-8(9-3-2-4-19-9)6-10(12(13,14)15)18(11)17-7/h2-5,8,10,16H,6H2,1H3/t8-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.309 g/mol  logS: -3.14421  SlogP: 4.52422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725823  Sterimol/B1: 2.89168  Sterimol/B2: 3.28212  Sterimol/B3: 3.59896
  Sterimol/B4: 6.66782  Sterimol/L: 14.1689 
 
 Surface and Volume Properties
  Accessible surface: 472.347  Positive charged surface: 218.074  Negative charged surface: 254.273  Volume: 237
  Hydrophobic surface: 351.415  Hydrophilic surface: 120.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.