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ENAMINE-ZINC04602052

 MMsINC code: MMs01550507
Type: Neutral
Formula: C20H19FN4O3S
SMILES:   S(CC(=O)N(CC(=O)Nc1ccc(cc1)C)C)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN4O3S/c1-13-3-9-16(10-4-13)22-17(26)11-25(2)18(27)12-29-20-24-23-19(28-20)14-5-7-15(21)8-6-14/h3-10H,11-12H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=96.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -7.80696  SlogP: 3.37332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274361  Sterimol/B1: 2.23639  Sterimol/B2: 2.87798  Sterimol/B3: 4.29811
  Sterimol/B4: 8.49454  Sterimol/L: 22.6893 
 
 Surface and Volume Properties
  Accessible surface: 712.226  Positive charged surface: 397.515  Negative charged surface: 314.711  Volume: 371.625
  Hydrophobic surface: 533.812  Hydrophilic surface: 178.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.