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ENAMINE-ZINC03277203

 MMsINC code: MMs01345849
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O2S/c1-16-21(17(2)29-26-16)15-30-23-25-24-22(19-9-11-20(28-3)12-10-19)27(23)14-13-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -7.10697  SlogP: 5.62631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756411  Sterimol/B1: 2.24658  Sterimol/B2: 4.91191  Sterimol/B3: 7.00704
  Sterimol/B4: 8.66313  Sterimol/L: 18.793 
 
 Surface and Volume Properties
  Accessible surface: 705.081  Positive charged surface: 409.01  Negative charged surface: 296.07  Volume: 404.625
  Hydrophobic surface: 612.143  Hydrophilic surface: 92.938
 
 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.