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ENAMINE-ZINC06087431

 MMsINC code: MMs01655739
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC1CCCCCC1)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2S/c1-15-8-10-16(11-9-15)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24-17-6-4-2-3-5-7-17/h8-11,13-14,17H,2-7,12H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -7.00598  SlogP: 4.67812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712693  Sterimol/B1: 2.09203  Sterimol/B2: 3.66668  Sterimol/B3: 4.2655
  Sterimol/B4: 10.054  Sterimol/L: 16.7222 
 
 Surface and Volume Properties
  Accessible surface: 667.257  Positive charged surface: 424.173  Negative charged surface: 243.084  Volume: 378.875
  Hydrophobic surface: 576.812  Hydrophilic surface: 90.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.