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ENAMINE-ZINC05326198

 MMsINC code: MMs01607604
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)C(C)(C)C)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O2S/c1-23(2,3)20(27)16-29-22-25-24-21(18-10-12-19(28-4)13-11-18)26(22)15-14-17-8-6-5-7-9-17/h5-13H,14-16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -7.00996  SlogP: 5.17007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025697  Sterimol/B1: 3.33476  Sterimol/B2: 3.80792  Sterimol/B3: 6.56686
  Sterimol/B4: 7.20093  Sterimol/L: 19.6348 
 
 Surface and Volume Properties
  Accessible surface: 715.034  Positive charged surface: 433.741  Negative charged surface: 281.293  Volume: 408
  Hydrophobic surface: 565.589  Hydrophilic surface: 149.445
 
 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.