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ENAMINE-ZINC04503601

 MMsINC code: MMs01543813
Type: Neutral
Formula: C19H21FN4O3S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)N1CCN(CC1)c1ccc(F)cc1)=O
InChI:   InChI=1/C19H21FN4O3S/c1-2-7-21-19-22-16(13-28-19)18(26)27-12-17(25)24-10-8-23(9-11-24)15-5-3-14(20)4-6-15/h2-6,13H,1,7-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -3.91574  SlogP: 2.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282054  Sterimol/B1: 2.46477  Sterimol/B2: 3.75438  Sterimol/B3: 3.79643
  Sterimol/B4: 7.37266  Sterimol/L: 22.4639 
 
 Surface and Volume Properties
  Accessible surface: 688.385  Positive charged surface: 409.288  Negative charged surface: 279.097  Volume: 362.625
  Hydrophobic surface: 493.587  Hydrophilic surface: 194.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.