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ENAMINE-ZINC03541816

 MMsINC code: MMs01498662
Type: Neutral
Formula: C20H21FN4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(CC(=O)Nc1cc(F)ccc1)C
InChI:   InChI=1/C20H21FN4O2S/c1-25(11-17(26)22-13-6-4-5-12(21)9-13)10-16-23-19(27)18-14-7-2-3-8-15(14)28-20(18)24-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,22,26)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.43457  SlogP: 3.10984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239291  Sterimol/B1: 2.16016  Sterimol/B2: 3.89621  Sterimol/B3: 4.39052
  Sterimol/B4: 6.06246  Sterimol/L: 20.1853 
 
 Surface and Volume Properties
  Accessible surface: 654.362  Positive charged surface: 429.015  Negative charged surface: 225.347  Volume: 359.75
  Hydrophobic surface: 540.136  Hydrophilic surface: 114.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.