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ENAMINE-ZINC00548522

 MMsINC code: MMs01232924
Type: Neutral
Formula: C16H14N2OS2
SMILES:   s1c2c(nc1SCC(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C16H14N2OS2/c1-11-6-2-3-7-12(11)17-15(19)10-20-16-18-13-8-4-5-9-14(13)21-16/h2-9H,10H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -5.85003  SlogP: 4.33552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864804  Sterimol/B1: 2.02616  Sterimol/B2: 2.28702  Sterimol/B3: 2.87643
  Sterimol/B4: 6.61702  Sterimol/L: 18.7039 
 
 Surface and Volume Properties
  Accessible surface: 553.56  Positive charged surface: 288.498  Negative charged surface: 265.062  Volume: 287.375
  Hydrophobic surface: 449.368  Hydrophilic surface: 104.192
 
 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.