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CHEMDIV-ZINC03047738

 MMsINC code: MMs00907914
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)Nc3cccc(C)c3C)c2C)cc1
InChI:   InChI=1/C22H26N2O4S/c1-6-24(7-2)29(26,27)17-11-12-20-18(13-17)16(5)21(28-20)22(25)23-19-10-8-9-14(3)15(19)4/h8-13H,6-7H2,1-5H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -6.31596  SlogP: 4.64086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420256  Sterimol/B1: 2.17963  Sterimol/B2: 3.70388  Sterimol/B3: 5.36692
  Sterimol/B4: 6.00792  Sterimol/L: 20.3261 
 
 Surface and Volume Properties
  Accessible surface: 685.644  Positive charged surface: 414.086  Negative charged surface: 267.227  Volume: 394.875
  Hydrophobic surface: 557.155  Hydrophilic surface: 128.489
 
 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.