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ENAMINE-ZINC04516549

 MMsINC code: MMs01545292
Type: Neutral
Formula: C17H24N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)N2CCC(CC2)C)C)n1CC
InChI:   InChI=1/C17H24N4OS2/c1-4-21-15(14-6-5-11-23-14)18-19-17(21)24-13(3)16(22)20-9-7-12(2)8-10-20/h5-6,11-13H,4,7-10H2,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.538 g/mol  logS: -5.79911  SlogP: 4.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309137  Sterimol/B1: 2.42594  Sterimol/B2: 2.84949  Sterimol/B3: 4.41807
  Sterimol/B4: 7.14934  Sterimol/L: 19.6267 
 
 Surface and Volume Properties
  Accessible surface: 608.31  Positive charged surface: 384.004  Negative charged surface: 224.306  Volume: 345
  Hydrophobic surface: 468.865  Hydrophilic surface: 139.445
 
 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.