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PUBCHEM-ZINC03495593

 MMsINC code: MMs03015270
Type: Neutral
Formula: C14H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)NCCCC)cccc2
InChI:   InChI=1/C14H16N4OS2/c1-2-3-8-15-12(19)9-20-13-16-17-14-18(13)10-6-4-5-7-11(10)21-14/h4-7H,2-3,8-9H2,1H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.441 g/mol  logS: -5.74695  SlogP: 2.7403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00816002  Sterimol/B1: 2.3776  Sterimol/B2: 2.38643  Sterimol/B3: 4.59891
  Sterimol/B4: 5.25706  Sterimol/L: 19.5546 
 
 Surface and Volume Properties
  Accessible surface: 571.252  Positive charged surface: 321.285  Negative charged surface: 249.967  Volume: 290.875
  Hydrophobic surface: 404.463  Hydrophilic surface: 166.789
 
 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.