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ENAMINE-ZINC05560339

 MMsINC code: MMs01623352
Type: Neutral
Formula: C21H18N4OS
SMILES:   s1c(\C=C(/C#N)\c2ncccc2)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C21H18N4OS/c22-15-17(18-8-4-5-9-23-18)14-19-20(16-6-2-1-3-7-16)24-21(27-19)25-10-12-26-13-11-25/h1-9,14H,10-13H2/b17-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -5.15226  SlogP: 4.10588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271817  Sterimol/B1: 2.4488  Sterimol/B2: 2.84153  Sterimol/B3: 3.28585
  Sterimol/B4: 10.4412  Sterimol/L: 16.7777 
 
 Surface and Volume Properties
  Accessible surface: 626.888  Positive charged surface: 406.303  Negative charged surface: 220.585  Volume: 354.375
  Hydrophobic surface: 527.563  Hydrophilic surface: 99.325
 
 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.