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PUBCHEM-ZINC02938922

 MMsINC code: MMs02963072
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)CC(=O)NCc1cc2OCOc2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O6S/c1-14(2)18(23-30(25,26)17-7-5-16(27-3)6-8-17)11-21(24)22-12-15-4-9-19-20(10-15)29-13-28-19/h4-10,14,18,23H,11-13H2,1-3H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -3.78148  SlogP: 2.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068898  Sterimol/B1: 2.478  Sterimol/B2: 4.02554  Sterimol/B3: 5.49568
  Sterimol/B4: 6.03907  Sterimol/L: 21.7752 
 
 Surface and Volume Properties
  Accessible surface: 689.844  Positive charged surface: 475.054  Negative charged surface: 214.79  Volume: 392.75
  Hydrophobic surface: 494.917  Hydrophilic surface: 194.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.