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ASINEX-ZINC06679525

 MMsINC code: MMs00443566
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C17H20N2O5S2/c1-5-24-17(21)12-6-8-13(9-7-12)18-16(20)14-10-15(11(2)25-14)26(22,23)19(3)4/h6-10H,5H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -4.09743  SlogP: 2.73582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316704  Sterimol/B1: 2.72202  Sterimol/B2: 3.23822  Sterimol/B3: 4.55274
  Sterimol/B4: 6.1444  Sterimol/L: 21.0436 
 
 Surface and Volume Properties
  Accessible surface: 650.768  Positive charged surface: 387.851  Negative charged surface: 262.916  Volume: 346.125
  Hydrophobic surface: 491.479  Hydrophilic surface: 159.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.