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CHEMDIV-ZINC03047737

 MMsINC code: MMs00907913
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3cc(ccc3OC)C)c2C)cc1
InChI:   InChI=1/C22H26N2O5S/c1-6-24(7-2)30(26,27)16-9-11-19-17(13-16)15(4)21(29-19)22(25)23-18-12-14(3)8-10-20(18)28-5/h8-13H,6-7H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=81.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -6.20587  SlogP: 4.34104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322463  Sterimol/B1: 2.47426  Sterimol/B2: 3.02388  Sterimol/B3: 5.15642
  Sterimol/B4: 7.94177  Sterimol/L: 19.8903 
 
 Surface and Volume Properties
  Accessible surface: 702.997  Positive charged surface: 459.815  Negative charged surface: 239.417  Volume: 402.625
  Hydrophobic surface: 563.161  Hydrophilic surface: 139.836
 
 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.