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IFLAB-ZINC05299329

 MMsINC code: MMs02089697
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   s1c2cc(C)c(cc2nc1N1CCN(CC1)C(=O)c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C21H20F3N3OS/c1-13-10-17-18(11-14(13)2)29-20(25-17)27-8-6-26(7-9-27)19(28)15-4-3-5-16(12-15)21(22,23)24/h3-5,10-12H,6-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=156.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.471 g/mol  logS: -6.58685  SlogP: 5.20584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554933  Sterimol/B1: 2.20166  Sterimol/B2: 3.70074  Sterimol/B3: 4.77256
  Sterimol/B4: 7.55905  Sterimol/L: 17.9669 
 
 Surface and Volume Properties
  Accessible surface: 657.319  Positive charged surface: 348.03  Negative charged surface: 309.289  Volume: 365.5
  Hydrophobic surface: 491.907  Hydrophilic surface: 165.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.