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CHEMBRIDGE-ZINC01119226

 MMsINC code: MMs00664073
Type: Neutral
Formula: C20H20FN5O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1nnc(n1C)CNC(=O)c1ccccc1F
InChI:   InChI=1/C20H20FN5O2S/c1-26-17(12-23-19(28)15-9-5-6-10-16(15)21)24-25-20(26)29-13-18(27)22-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.48183  SlogP: 3.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320667  Sterimol/B1: 2.37123  Sterimol/B2: 2.56569  Sterimol/B3: 5.1503
  Sterimol/B4: 7.54266  Sterimol/L: 22.7168 
 
 Surface and Volume Properties
  Accessible surface: 713.231  Positive charged surface: 417.401  Negative charged surface: 295.83  Volume: 376
  Hydrophobic surface: 542.36  Hydrophilic surface: 170.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.