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CHEMDIV-ZINC02949029

 MMsINC code: MMs00896963
Type: Neutral
Formula: C21H22F2N4OS
SMILES:   S(CC(=O)NCCC(C)C)c1nc(Nc2cc(F)c(F)cc2)c2c(n1)cccc2
InChI:   InChI=1/C21H22F2N4OS/c1-13(2)9-10-24-19(28)12-29-21-26-18-6-4-3-5-15(18)20(27-21)25-14-7-8-16(22)17(23)11-14/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,28)(H,25,26,27)

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Potential Energy
Epot(MMFF94)=68.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -8.01109  SlogP: 4.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160605  Sterimol/B1: 2.37384  Sterimol/B2: 3.69763  Sterimol/B3: 5.42125
  Sterimol/B4: 8.64865  Sterimol/L: 20.0005 
 
 Surface and Volume Properties
  Accessible surface: 704.972  Positive charged surface: 409.197  Negative charged surface: 290.871  Volume: 379.125
  Hydrophobic surface: 542.48  Hydrophilic surface: 162.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.