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ENAMINE-ZINC04501163

 MMsINC code: MMs01543630
Type: Neutral
Formula: C20H19N5OS
SMILES:   S(CC(=O)N(CCC#N)c1ccccc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C20H19N5OS/c1-16-8-5-6-11-18(16)25-15-22-23-20(25)27-14-19(26)24(13-7-12-21)17-9-3-2-4-10-17/h2-6,8-11,15H,7,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -5.63459  SlogP: 3.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852357  Sterimol/B1: 2.38733  Sterimol/B2: 4.16428  Sterimol/B3: 5.71805
  Sterimol/B4: 7.296  Sterimol/L: 16.4206 
 
 Surface and Volume Properties
  Accessible surface: 649.028  Positive charged surface: 359.874  Negative charged surface: 289.154  Volume: 359.75
  Hydrophobic surface: 479.604  Hydrophilic surface: 169.424
 
 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.