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PUBCHEM-ZINC03495583

 MMsINC code: MMs03015266
Type: Neutral
Formula: C18H24N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(CC(C)C)CC(C)C)cccc2
InChI:   InChI=1/C18H24N4OS2/c1-12(2)9-21(10-13(3)4)16(23)11-24-17-19-20-18-22(17)14-7-5-6-8-15(14)25-18/h5-8,12-13H,9-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.549 g/mol  logS: -6.05826  SlogP: 3.9646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500681  Sterimol/B1: 2.19611  Sterimol/B2: 2.30332  Sterimol/B3: 4.74363
  Sterimol/B4: 8.68886  Sterimol/L: 17.2394 
 
 Surface and Volume Properties
  Accessible surface: 629.479  Positive charged surface: 353.073  Negative charged surface: 276.407  Volume: 361.75
  Hydrophobic surface: 448.438  Hydrophilic surface: 181.041
 
 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.