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ENAMINE-ZINC03510239

 MMsINC code: MMs01482292
Type: Neutral
Formula: C15H19N5OS
SMILES:   S(CC(=O)c1cc(n(CC=C)c1C)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C15H19N5OS/c1-4-5-20-9(2)6-11(10(20)3)12(21)8-22-15-18-13(16)7-14(17)19-15/h4,6-7H,1,5,8H2,2-3H3,(H4,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.417 g/mol  logS: -3.53465  SlogP: 2.48674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228643  Sterimol/B1: 2.15542  Sterimol/B2: 2.67599  Sterimol/B3: 3.98898
  Sterimol/B4: 7.18746  Sterimol/L: 18.0185 
 
 Surface and Volume Properties
  Accessible surface: 581.918  Positive charged surface: 363.941  Negative charged surface: 217.977  Volume: 303.875
  Hydrophobic surface: 279.296  Hydrophilic surface: 302.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.