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ENAMINE-ZINC00721635

 MMsINC code: MMs01235438
Type: Neutral
Formula: C22H30O4S
SMILES:   S(=O)(=O)(c1ccc(OCCC(C)C)cc1)c1ccc(OCCC(C)C)cc1
InChI:   InChI=1/C22H30O4S/c1-17(2)13-15-25-19-5-9-21(10-6-19)27(23,24)22-11-7-20(8-12-22)26-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.544 g/mol  logS: -6.56903  SlogP: 5.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537777  Sterimol/B1: 2.37722  Sterimol/B2: 3.17311  Sterimol/B3: 5.87548
  Sterimol/B4: 8.54196  Sterimol/L: 21.5354 
 
 Surface and Volume Properties
  Accessible surface: 721.588  Positive charged surface: 451.867  Negative charged surface: 269.721  Volume: 393.625
  Hydrophobic surface: 569.097  Hydrophilic surface: 152.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.