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ENAMINE-ZINC05996884

 MMsINC code: MMs01649656
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1cccnc1OCC
InChI:   InChI=1/C23H22N4O2S/c1-2-29-22-15(9-7-13-24-22)21(28)27-23-19(14-8-3-6-12-18(14)30-23)20-25-16-10-4-5-11-17(16)26-20/h4-5,7,9-11,13H,2-3,6,8,12H2,1H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.94476  SlogP: 5.21614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142471  Sterimol/B1: 2.67815  Sterimol/B2: 3.21273  Sterimol/B3: 4.50667
  Sterimol/B4: 9.94453  Sterimol/L: 16.3456 
 
 Surface and Volume Properties
  Accessible surface: 686.972  Positive charged surface: 460.388  Negative charged surface: 226.585  Volume: 390.375
  Hydrophobic surface: 606.752  Hydrophilic surface: 80.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.