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ENAMINE-ZINC04986411

 MMsINC code: MMs01572527
Type: Neutral
Formula: C19H18FN5OS
SMILES:   S(C(C(=O)N1CCc2c1cccc2)C)c1nnc(n1N)-c1ccccc1F
InChI:   InChI=1/C19H18FN5OS/c1-12(18(26)24-11-10-13-6-2-5-9-16(13)24)27-19-23-22-17(25(19)21)14-7-3-4-8-15(14)20/h2-9,12H,10-11,21H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.96861  SlogP: 2.86787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338321  Sterimol/B1: 2.3619  Sterimol/B2: 3.40761  Sterimol/B3: 5.00565
  Sterimol/B4: 5.12761  Sterimol/L: 20.6492 
 
 Surface and Volume Properties
  Accessible surface: 617.5  Positive charged surface: 338.234  Negative charged surface: 279.266  Volume: 343.875
  Hydrophobic surface: 463.491  Hydrophilic surface: 154.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.