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PUBCHEM-ZINC04457699

 MMsINC code: MMs03122063
Type: Neutral
Formula: C23H27N3OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccc(N(CC)CC)cc1OCC=C
InChI:   InChI=1/C23H27N3OS/c1-4-13-27-21-14-18(26(5-2)6-3)12-11-17(21)16-25-23-20(15-24)19-9-7-8-10-22(19)28-23/h4,11-12,14,16H,1,5-10,13H2,2-3H3/b25-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -5.84281  SlogP: 5.66012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285779  Sterimol/B1: 2.032  Sterimol/B2: 2.58069  Sterimol/B3: 4.7651
  Sterimol/B4: 8.95056  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 684.69  Positive charged surface: 471.181  Negative charged surface: 213.509  Volume: 401.875
  Hydrophobic surface: 514.449  Hydrophilic surface: 170.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.