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CHEMBRIDGE-ZINC00617642

 MMsINC code: MMs00634990
Type: Neutral
Formula: C14H16N2O2S2
SMILES:   s1c2c(nc1SCCC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C14H16N2O2S2/c17-13(16-6-8-18-9-7-16)5-10-19-14-15-11-3-1-2-4-12(11)20-14/h1-4H,5-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.426 g/mol  logS: -3.93311  SlogP: 2.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018649  Sterimol/B1: 2.92884  Sterimol/B2: 3.11408  Sterimol/B3: 3.67173
  Sterimol/B4: 4.32294  Sterimol/L: 17.8517 
 
 Surface and Volume Properties
  Accessible surface: 542.477  Positive charged surface: 342.411  Negative charged surface: 200.066  Volume: 277.875
  Hydrophobic surface: 425.052  Hydrophilic surface: 117.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.