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ENAMINE-ZINC04501179

 MMsINC code: MMs01543646
Type: Neutral
Formula: C20H20N4OS
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nncn1-c1ccccc1C
InChI:   InChI=1/C20H20N4OS/c1-14-7-3-5-9-17(14)23-13-21-22-20(23)26-12-19(25)24-15(2)11-16-8-4-6-10-18(16)24/h3-10,13,15H,11-12H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.473 g/mol  logS: -5.88638  SlogP: 3.64559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557075  Sterimol/B1: 2.31236  Sterimol/B2: 4.56561  Sterimol/B3: 5.69095
  Sterimol/B4: 5.87666  Sterimol/L: 16.8433 
 
 Surface and Volume Properties
  Accessible surface: 614.636  Positive charged surface: 355.474  Negative charged surface: 259.162  Volume: 348.5
  Hydrophobic surface: 508.624  Hydrophilic surface: 106.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.