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CHEMDIV-ZINC07005267

 MMsINC code: MMs01070707
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NCc1ccccc1OC)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C20H22N2O5S/c1-13-14(2)22-27-20(13)15-9-10-18(26-4)19(11-15)28(23,24)21-12-16-7-5-6-8-17(16)25-3/h5-11,21H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.60691  SlogP: 3.72054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11111  Sterimol/B1: 2.86353  Sterimol/B2: 4.1861  Sterimol/B3: 6.40181
  Sterimol/B4: 6.46205  Sterimol/L: 18.3059 
 
 Surface and Volume Properties
  Accessible surface: 659.857  Positive charged surface: 405.293  Negative charged surface: 254.564  Volume: 366.5
  Hydrophobic surface: 551.597  Hydrophilic surface: 108.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.