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ENAMINE-ZINC05018181

 MMsINC code: MMs01575437
Type: Neutral
Formula: C13H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCCCC2)[nH]n1
InChI:   InChI=1/C13H16N4OS2/c18-11(17-6-2-1-3-7-17)9-20-13-14-12(15-16-13)10-5-4-8-19-10/h4-5,8H,1-3,6-7,9H2,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.43 g/mol  logS: -4.73546  SlogP: 2.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244792  Sterimol/B1: 3.01393  Sterimol/B2: 3.03135  Sterimol/B3: 3.50295
  Sterimol/B4: 6.94361  Sterimol/L: 16.5182 
 
 Surface and Volume Properties
  Accessible surface: 536.678  Positive charged surface: 327.572  Negative charged surface: 209.106  Volume: 276.75
  Hydrophobic surface: 390.094  Hydrophilic surface: 146.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.