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COMGENEX-ZINC04796803

 MMsINC code: MMs01162220
Type: Neutral
Formula: C22H24N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H24N4OS/c1-15-5-9-17(10-6-15)14-20-24-22(28-25-20)26-13-3-4-19(26)21(27)23-18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3,(H,23,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=199.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -6.3819  SlogP: 4.35321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792381  Sterimol/B1: 2.90379  Sterimol/B2: 4.45629  Sterimol/B3: 5.46391
  Sterimol/B4: 7.81985  Sterimol/L: 19.2443 
 
 Surface and Volume Properties
  Accessible surface: 682.577  Positive charged surface: 461.799  Negative charged surface: 220.778  Volume: 377.875
  Hydrophobic surface: 616.785  Hydrophilic surface: 65.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.