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PUBCHEM-ZINC01907798

 MMsINC code: MMs02829394
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N1CCCC1COc1ccccc1)c1cc2c(N(C)C(=O)C2=O)cc1
InChI:   InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.24539  SlogP: 2.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191336  Sterimol/B1: 4.17165  Sterimol/B2: 4.52375  Sterimol/B3: 5.29773
  Sterimol/B4: 6.08265  Sterimol/L: 13.9251 
 
 Surface and Volume Properties
  Accessible surface: 570.878  Positive charged surface: 356.449  Negative charged surface: 214.43  Volume: 354.125
  Hydrophobic surface: 418.897  Hydrophilic surface: 151.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.