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ENAMINE-ZINC03383739

 MMsINC code: MMs01408762
Type: Neutral
Formula: C22H20N2O6S2
SMILES:   s1c-2c(cc1C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O)CCc1cc(OC)ccc1-2
InChI:   InChI=1/C22H20N2O6S2/c1-29-16-6-9-18-13(10-16)2-3-14-11-19(31-21(14)18)22(26)30-12-20(25)24-15-4-7-17(8-5-15)32(23,27)28/h4-11H,2-3,12H2,1H3,(H,24,25)(H2,23,27,28)

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Potential Energy
Epot(MMFF94)=87.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.542 g/mol  logS: -6.77423  SlogP: 2.96514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125677  Sterimol/B1: 2.02939  Sterimol/B2: 2.9849  Sterimol/B3: 3.51507
  Sterimol/B4: 9.70748  Sterimol/L: 22.0288 
 
 Surface and Volume Properties
  Accessible surface: 750.535  Positive charged surface: 437.082  Negative charged surface: 313.452  Volume: 402.375
  Hydrophobic surface: 521.575  Hydrophilic surface: 228.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01408763
ENAMINE-ZINC03383739