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ENAMINE-ZINC03291599

 MMsINC code: MMs01353585
Type: Neutral
Formula: C20H19FN4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Cc2ccccc2F)cc1
InChI:   InChI=1/C20H19FN4O3S/c1-13-11-14(2)23-20(22-13)25-29(27,28)17-9-7-16(8-10-17)24-19(26)12-15-5-3-4-6-18(15)21/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=32.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.50454  SlogP: 3.21451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062076  Sterimol/B1: 2.19639  Sterimol/B2: 3.91478  Sterimol/B3: 4.71452
  Sterimol/B4: 7.89269  Sterimol/L: 20.0316 
 
 Surface and Volume Properties
  Accessible surface: 655.871  Positive charged surface: 365.947  Negative charged surface: 289.925  Volume: 366.625
  Hydrophobic surface: 508.217  Hydrophilic surface: 147.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.