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ENAMINE-ZINC03541860

 MMsINC code: MMs01498673
Type: Neutral
Formula: C19H19FN4O4S
SMILES:   s1c2nc(nc(O)c2c(C)c1C(OC)=O)CN(CC(=O)Nc1cc(F)ccc1)C
InChI:   InChI=1/C19H19FN4O4S/c1-10-15-17(26)22-13(23-18(15)29-16(10)19(27)28-3)8-24(2)9-14(25)21-12-6-4-5-11(20)7-12/h4-7H,8-9H2,1-3H3,(H,21,25)(H,22,23,26)

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Potential Energy
Epot(MMFF94)=124.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.19178  SlogP: 2.96792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719111  Sterimol/B1: 3.10883  Sterimol/B2: 3.97137  Sterimol/B3: 5.73399
  Sterimol/B4: 6.52809  Sterimol/L: 21.1865 
 
 Surface and Volume Properties
  Accessible surface: 681.927  Positive charged surface: 427.087  Negative charged surface: 249.069  Volume: 364.25
  Hydrophobic surface: 517.351  Hydrophilic surface: 164.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.