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COMGENEX-ZINC04903642

 MMsINC code: MMs01166693
Type: Neutral
Formula: C19H24FN3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)Cc1ccc(F)cc1)CCCCC)C
InChI:   InChI=1/C19H24FN3O2S/c1-3-4-5-10-23(12-17(24)22-19-21-14(2)13-26-19)18(25)11-15-6-8-16(20)9-7-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -5.12208  SlogP: 3.79059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688686  Sterimol/B1: 2.21514  Sterimol/B2: 3.08613  Sterimol/B3: 4.15721
  Sterimol/B4: 13.1086  Sterimol/L: 16.9501 
 
 Surface and Volume Properties
  Accessible surface: 679.237  Positive charged surface: 418.502  Negative charged surface: 260.734  Volume: 361
  Hydrophobic surface: 565.835  Hydrophilic surface: 113.402
 
 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.