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ENAMINE-ZINC06790364

 MMsINC code: MMs01699488
Type: Neutral
Formula: C14H13N3OS2
SMILES:   s1c2ncnc(SCC(=O)c3[nH]ccc3)c2c(C)c1C
InChI:   InChI=1/C14H13N3OS2/c1-8-9(2)20-14-12(8)13(16-7-17-14)19-6-11(18)10-4-3-5-15-10/h3-5,7,15H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.41 g/mol  logS: -5.05458  SlogP: 3.61124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868975  Sterimol/B1: 2.33915  Sterimol/B2: 2.51232  Sterimol/B3: 2.52394
  Sterimol/B4: 7.38351  Sterimol/L: 16.8044 
 
 Surface and Volume Properties
  Accessible surface: 519.312  Positive charged surface: 280.953  Negative charged surface: 233.62  Volume: 271.75
  Hydrophobic surface: 345.04  Hydrophilic surface: 174.272
 
 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.