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ENAMINE-ZINC06406667

 MMsINC code: MMs01662907
Type: Neutral
Formula: C17H20N2O5S2
SMILES:   s1cccc1CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC
InChI:   InChI=1/C17H20N2O5S2/c1-23-16-5-4-14(26(21,22)19-6-8-24-9-7-19)12-15(16)18-17(20)11-13-3-2-10-25-13/h2-5,10,12H,6-9,11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.488 g/mol  logS: -3.47843  SlogP: 1.95877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758202  Sterimol/B1: 2.21407  Sterimol/B2: 3.00849  Sterimol/B3: 4.62453
  Sterimol/B4: 11.0349  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 638.045  Positive charged surface: 422.415  Negative charged surface: 215.63  Volume: 344
  Hydrophobic surface: 532.055  Hydrophilic surface: 105.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.