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PUBCHEM-ZINC05632561

 MMsINC code: MMs03330060
Type: Neutral
Formula: C17H20F3N3S
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)c1nc(nc(c1)C(F)(F)F)NC
InChI:   InChI=1/C17H20F3N3S/c1-16(2,3)12-7-5-11(6-8-12)10-24-14-9-13(17(18,19)20)22-15(21-4)23-14/h5-9H,10H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.428 g/mol  logS: -7.01555  SlogP: 5.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535  Sterimol/B1: 2.89635  Sterimol/B2: 4.33967  Sterimol/B3: 4.65221
  Sterimol/B4: 6.05874  Sterimol/L: 17.4576 
 
 Surface and Volume Properties
  Accessible surface: 606.297  Positive charged surface: 342.997  Negative charged surface: 263.299  Volume: 322
  Hydrophobic surface: 352.23  Hydrophilic surface: 254.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.