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CHEMDIV-ZINC03044683

 MMsINC code: MMs00907370
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C20H20N2O5S/c1-14-17-13-16(7-8-18(17)27-19(14)20(23)24)28(25,26)22-11-9-21(10-12-22)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=131.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.89715  SlogP: 2.95032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192742  Sterimol/B1: 2.02685  Sterimol/B2: 4.82638  Sterimol/B3: 6.83755
  Sterimol/B4: 6.9782  Sterimol/L: 14.9399 
 
 Surface and Volume Properties
  Accessible surface: 618.173  Positive charged surface: 363.456  Negative charged surface: 250.142  Volume: 354.125
  Hydrophobic surface: 445.679  Hydrophilic surface: 172.494
 
 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


MMs00907371
CHEMDIV-ZINC03044683