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ENAMINE-ZINC04500358

 MMsINC code: MMs01542766
Type: Neutral
Formula: C19H24N4OS
SMILES:   S(CC(=O)\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1nncn1C(C)C
InChI:   InChI=1/C19H24N4OS/c1-13(2)23-12-20-21-18(23)25-11-14(24)10-17-19(3,4)15-8-6-7-9-16(15)22(17)5/h6-10,12-13H,11H2,1-5H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.36683  SlogP: 3.9272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364423  Sterimol/B1: 2.43315  Sterimol/B2: 3.36738  Sterimol/B3: 4.86161
  Sterimol/B4: 5.83171  Sterimol/L: 18.506 
 
 Surface and Volume Properties
  Accessible surface: 625.128  Positive charged surface: 409.486  Negative charged surface: 215.642  Volume: 352.375
  Hydrophobic surface: 473.016  Hydrophilic surface: 152.112
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.