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CHEMDIV-ZINC03048103

 MMsINC code: MMs00908030
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(oc(C(=O)Nc3cc(C)c(cc3)C)c2C)cc1
InChI:   InChI=1/C22H24N2O5S/c1-14-4-5-17(12-15(14)2)23-22(25)21-16(3)19-13-18(6-7-20(19)29-21)30(26,27)24-8-10-28-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -6.26647  SlogP: 3.63126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332966  Sterimol/B1: 2.88277  Sterimol/B2: 4.43279  Sterimol/B3: 4.57675
  Sterimol/B4: 4.83094  Sterimol/L: 20.909 
 
 Surface and Volume Properties
  Accessible surface: 702.025  Positive charged surface: 449.744  Negative charged surface: 246.454  Volume: 389.5
  Hydrophobic surface: 591.756  Hydrophilic surface: 110.269
 
 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.