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ENAMINE-ZINC06509717

 MMsINC code: MMs01666138
Type: Neutral
Formula: C23H19N5OS
SMILES:   s1cc(nc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H19N5OS/c1-14-11-15(2)28(27-14)17-9-7-16(8-10-17)22(29)26-23-25-21(13-30-23)19-12-24-20-6-4-3-5-18(19)20/h3-13,24H,1-2H3,(H,25,26,29)

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Potential Energy
Epot(MMFF94)=101.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -6.29201  SlogP: 5.34624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126507  Sterimol/B1: 2.44579  Sterimol/B2: 2.78129  Sterimol/B3: 4.4568
  Sterimol/B4: 8.16832  Sterimol/L: 20.9615 
 
 Surface and Volume Properties
  Accessible surface: 694.622  Positive charged surface: 359.854  Negative charged surface: 324.323  Volume: 386.625
  Hydrophobic surface: 564.551  Hydrophilic surface: 130.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.