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ENAMINE-ZINC05017727

 MMsINC code: MMs01575330
Type: Neutral
Formula: C12H14N4O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2CCOCC2)[nH]n1
InChI:   InChI=1/C12H14N4O2S2/c17-10(16-3-5-18-6-4-16)8-20-12-13-11(14-15-12)9-2-1-7-19-9/h1-2,7H,3-6,8H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.402 g/mol  logS: -4.27279  SlogP: 1.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023104  Sterimol/B1: 3.0007  Sterimol/B2: 3.02119  Sterimol/B3: 3.53396
  Sterimol/B4: 6.80176  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 525.027  Positive charged surface: 326.572  Negative charged surface: 198.455  Volume: 269.75
  Hydrophobic surface: 363.933  Hydrophilic surface: 161.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.