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PEAKDALE-ZINC01503321

 MMsINC code: MMs02613155
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(c1ccc(cc1)COC(=O)c1c(OC)cccc1OC)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H22N2O4S/c1-14-12-15(2)24-22(23-14)29-17-10-8-16(9-11-17)13-28-21(25)20-18(26-3)6-5-7-19(20)27-4/h5-12H,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -6.61191  SlogP: 4.88524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576094  Sterimol/B1: 2.05166  Sterimol/B2: 5.77324  Sterimol/B3: 6.09787
  Sterimol/B4: 7.03881  Sterimol/L: 20.3978 
 
 Surface and Volume Properties
  Accessible surface: 733.845  Positive charged surface: 488.471  Negative charged surface: 245.374  Volume: 387.75
  Hydrophobic surface: 627.57  Hydrophilic surface: 106.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.