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NCID-ZINC01573215

 MMsINC code: MMs02232740
Type: Neutral
Formula: C28H36O5S
SMILES:   S(OCCOC1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C28H36O5S/c1-19-4-8-22(9-5-19)34(29,30)33-17-16-32-27-13-12-26-25-10-6-20-18-21(31-3)7-11-23(20)24(25)14-15-28(26,27)2/h4-5,7-9,11,18,24-27H,6,10,12-17H2,1-3H3/t24-,25-,26+,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.657 g/mol  logS: -7.63941  SlogP: 5.65039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158637  Sterimol/B1: 2.2839  Sterimol/B2: 2.47444  Sterimol/B3: 7.4823
  Sterimol/B4: 10.3558  Sterimol/L: 18.3735 
 
 Surface and Volume Properties
  Accessible surface: 774.566  Positive charged surface: 522.75  Negative charged surface: 251.816  Volume: 468.625
  Hydrophobic surface: 680.439  Hydrophilic surface: 94.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.