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ASINEX-ZINC06680544

 MMsINC code: MMs00444332
Type: Neutral
Formula: C15H16N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(O)cc1
InChI:   InChI=1/C15H16N2O4S2/c18-12-5-3-11(4-6-12)16-15(19)14-9-13(10-22-14)23(20,21)17-7-1-2-8-17/h3-6,9-10,18H,1-2,7-8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.435 g/mol  logS: -3.26553  SlogP: 2.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714294  Sterimol/B1: 3.54693  Sterimol/B2: 4.35385  Sterimol/B3: 4.61094
  Sterimol/B4: 4.83473  Sterimol/L: 17.9064 
 
 Surface and Volume Properties
  Accessible surface: 568.544  Positive charged surface: 315.064  Negative charged surface: 253.479  Volume: 299
  Hydrophobic surface: 419.324  Hydrophilic surface: 149.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.