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COMGENEX-ZINC04630308

 MMsINC code: MMs01152544
Type: Neutral
Formula: C21H23FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1-c1ccc(cc1)C)CNC(=O)C(C)C
InChI:   InChI=1/C21H23FN4OS/c1-14(2)20(27)23-12-19-24-25-21(26(19)18-10-4-15(3)5-11-18)28-13-16-6-8-17(22)9-7-16/h4-11,14H,12-13H2,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.25004  SlogP: 4.81212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785697  Sterimol/B1: 2.1391  Sterimol/B2: 3.60349  Sterimol/B3: 4.69868
  Sterimol/B4: 10.1278  Sterimol/L: 19.3356 
 
 Surface and Volume Properties
  Accessible surface: 700.153  Positive charged surface: 398.514  Negative charged surface: 301.639  Volume: 381.25
  Hydrophobic surface: 553.023  Hydrophilic surface: 147.13
 
 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.