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CHEMBLOCK-ZINC00118708

 MMsINC code: MMs00500293
Type: Neutral
Formula: C15H15NO2S2
SMILES:   s1c(ccc1C(=O)NCc1sccc1)C#CC(O)(C)C
InChI:   InChI=1/C15H15NO2S2/c1-15(2,18)8-7-11-5-6-13(20-11)14(17)16-10-12-4-3-9-19-12/h3-6,9,18H,10H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.422 g/mol  logS: -4.41885  SlogP: 3.12841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327068  Sterimol/B1: 2.71439  Sterimol/B2: 3.11038  Sterimol/B3: 4.11212
  Sterimol/B4: 7.60008  Sterimol/L: 16.8151 
 
 Surface and Volume Properties
  Accessible surface: 583.168  Positive charged surface: 289.717  Negative charged surface: 293.451  Volume: 287
  Hydrophobic surface: 444.466  Hydrophilic surface: 138.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.