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ENAMINE-ZINC06605106

 MMsINC code: MMs01684647
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1-c1ccc(OCC)cc1)-c1ccccc1
InChI:   InChI=1/C22H22N4O2S/c1-4-27-19-12-10-18(11-13-19)26-21(17-8-6-5-7-9-17)23-24-22(26)29-14-20-15(2)25-28-16(20)3/h5-13H,4,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -7.42867  SlogP: 5.49654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11697  Sterimol/B1: 2.32555  Sterimol/B2: 4.61139  Sterimol/B3: 4.68696
  Sterimol/B4: 12.0785  Sterimol/L: 15.7465 
 
 Surface and Volume Properties
  Accessible surface: 697.877  Positive charged surface: 399.209  Negative charged surface: 298.668  Volume: 388
  Hydrophobic surface: 578.743  Hydrophilic surface: 119.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.