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IFLAB-ZINC04569719

 MMsINC code: MMs02059956
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S1c2n(nc(n2)-c2occc2)C(O)=C1C(N1CC(CC(C1)C)C)c1ccccc1
InChI:   InChI=1/C22H24N4O2S/c1-14-11-15(2)13-25(12-14)18(16-7-4-3-5-8-16)19-21(27)26-22(29-19)23-20(24-26)17-9-6-10-28-17/h3-10,14-15,18,27H,11-13H2,1-2H3/t14-,15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=106.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -6.43166  SlogP: 5.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105768  Sterimol/B1: 2.25347  Sterimol/B2: 4.0663  Sterimol/B3: 4.23613
  Sterimol/B4: 11.0936  Sterimol/L: 17.328 
 
 Surface and Volume Properties
  Accessible surface: 664.408  Positive charged surface: 398.598  Negative charged surface: 265.81  Volume: 385.75
  Hydrophobic surface: 520.908  Hydrophilic surface: 143.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02059957
IFLAB-ZINC04569719