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CHEMDIV-ZINC06887677

 MMsINC code: MMs01054034
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C)CC)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C20H22N2O4S/c1-5-15-8-6-7-13(2)20(15)22-27(23,24)19-12-16(9-10-17(19)25-4)18-11-14(3)21-26-18/h6-12,22H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.28818  SlogP: 4.33021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149368  Sterimol/B1: 2.96357  Sterimol/B2: 3.25669  Sterimol/B3: 5.99213
  Sterimol/B4: 6.38878  Sterimol/L: 16.4967 
 
 Surface and Volume Properties
  Accessible surface: 573.967  Positive charged surface: 350.111  Negative charged surface: 223.856  Volume: 353.125
  Hydrophobic surface: 477.689  Hydrophilic surface: 96.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.