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ENAMINE-ZINC04601133

 MMsINC code: MMs01550294
Type: Neutral
Formula: C20H25N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2c(cccc2C(C)C)C(C)C)n1N
InChI:   InChI=1/C20H25N5OS2/c1-12(2)14-7-5-8-15(13(3)4)18(14)22-17(26)11-28-20-24-23-19(25(20)21)16-9-6-10-27-16/h5-10,12-13H,11,21H2,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.586 g/mol  logS: -8.27291  SlogP: 4.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552301  Sterimol/B1: 2.32201  Sterimol/B2: 2.56551  Sterimol/B3: 5.50325
  Sterimol/B4: 8.94147  Sterimol/L: 20.0413 
 
 Surface and Volume Properties
  Accessible surface: 694.113  Positive charged surface: 402.077  Negative charged surface: 292.036  Volume: 393.875
  Hydrophobic surface: 473.567  Hydrophilic surface: 220.546
 
 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.