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PUBCHEM-ZINC02644136

 MMsINC code: MMs02908201
Type: Neutral
Formula: C20H20N4OS2
SMILES:   S1c2c(-n3c1nnc3SCCCC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C20H20N4OS2/c1-13-7-5-8-14(2)18(13)21-17(25)11-6-12-26-19-22-23-20-24(19)15-9-3-4-10-16(15)27-20/h3-5,7-10H,6,11-12H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -6.93124  SlogP: 4.85974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339702  Sterimol/B1: 2.26116  Sterimol/B2: 2.87686  Sterimol/B3: 5.37904
  Sterimol/B4: 6.75455  Sterimol/L: 20.4683 
 
 Surface and Volume Properties
  Accessible surface: 660.172  Positive charged surface: 355.647  Negative charged surface: 304.525  Volume: 364.375
  Hydrophobic surface: 541.182  Hydrophilic surface: 118.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.