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ENAMINE-ZINC06947758

 MMsINC code: MMs01716431
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1c2ncnc(OCC(=O)c3cc(n(CCOC)c3C)C)c2cc1-c1ccccc1
InChI:   InChI=1/C23H23N3O3S/c1-15-11-18(16(2)26(15)9-10-28-3)20(27)13-29-22-19-12-21(17-7-5-4-6-8-17)30-23(19)25-14-24-22/h4-8,11-12,14H,9-10,13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -6.51539  SlogP: 4.95114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196861  Sterimol/B1: 2.93617  Sterimol/B2: 4.03306  Sterimol/B3: 4.38779
  Sterimol/B4: 7.90562  Sterimol/L: 21.8717 
 
 Surface and Volume Properties
  Accessible surface: 729.667  Positive charged surface: 458.437  Negative charged surface: 265.695  Volume: 403.625
  Hydrophobic surface: 605.95  Hydrophilic surface: 123.717
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.