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CHEMBRIDGE-ZINC00459522

 MMsINC code: MMs00622389
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC(C)(C)C)cccc2
InChI:   InChI=1/C13H16N2OS2/c1-13(2,3)15-11(16)8-17-12-14-9-6-4-5-7-10(9)18-12/h4-7H,8H2,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -4.84733  SlogP: 3.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301583  Sterimol/B1: 2.37498  Sterimol/B2: 3.10805  Sterimol/B3: 4.72949
  Sterimol/B4: 4.87426  Sterimol/L: 16.9932 
 
 Surface and Volume Properties
  Accessible surface: 509.312  Positive charged surface: 286.064  Negative charged surface: 223.247  Volume: 262.75
  Hydrophobic surface: 353.966  Hydrophilic surface: 155.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.