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ENAMINE-ZINC05699997

 MMsINC code: MMs01635319
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)c2cc1
InChI:   InChI=1/C19H20N4OS2/c24-17(12-26-19-16-8-11-25-18(16)20-13-21-19)22-14-4-6-15(7-5-14)23-9-2-1-3-10-23/h4-8,11,13H,1-3,9-10,12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -6.56332  SlogP: 4.4124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208205  Sterimol/B1: 2.85323  Sterimol/B2: 3.62469  Sterimol/B3: 4.30192
  Sterimol/B4: 4.91491  Sterimol/L: 21.6304 
 
 Surface and Volume Properties
  Accessible surface: 646.391  Positive charged surface: 404.636  Negative charged surface: 236.853  Volume: 353.625
  Hydrophobic surface: 495.076  Hydrophilic surface: 151.315
 
 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.