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ENAMINE-ZINC06115207

 MMsINC code: MMs01658577
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)N3C(CCCC3C)C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C22H25N3O2S/c1-14-8-7-9-15(2)25(14)18(26)12-24-13-23-21-19(22(24)27)16(3)20(28-21)17-10-5-4-6-11-17/h4-6,10-11,13-15H,7-9,12H2,1-3H3/t14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -5.97755  SlogP: 4.62862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537552  Sterimol/B1: 2.23264  Sterimol/B2: 3.90355  Sterimol/B3: 4.9485
  Sterimol/B4: 5.32604  Sterimol/L: 18.9846 
 
 Surface and Volume Properties
  Accessible surface: 640.515  Positive charged surface: 396.502  Negative charged surface: 244.013  Volume: 376.25
  Hydrophobic surface: 532.895  Hydrophilic surface: 107.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.