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ENAMINE-ZINC03520469

 MMsINC code: MMs01488496
Type: Neutral
Formula: C21H24FN5OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1nnc(n1N)Cc1ccccc1F
InChI:   InChI=1/C21H24FN5OS/c1-15(11-12-16-7-3-2-4-8-16)24-20(28)14-29-21-26-25-19(27(21)23)13-17-9-5-6-10-18(17)22/h2-10,15H,11-14,23H2,1H3,(H,24,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.0471  SlogP: 2.95134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419804  Sterimol/B1: 2.18027  Sterimol/B2: 3.44717  Sterimol/B3: 4.34478
  Sterimol/B4: 8.86252  Sterimol/L: 19.9411 
 
 Surface and Volume Properties
  Accessible surface: 723.017  Positive charged surface: 420.005  Negative charged surface: 303.011  Volume: 391.25
  Hydrophobic surface: 547.563  Hydrophilic surface: 175.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.