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IBS-ZINC02149545

 MMsINC code: MMs01795635
Type: Neutral
Formula: C27H33NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C=C2CCCC)c1C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H33NO6S/c1-6-7-8-20-16-25(29)34-26-19(5)24(14-13-22(20)26)33-27(30)23(15-17(2)3)28-35(31,32)21-11-9-18(4)10-12-21/h9-14,16-17,23,28H,6-8,15H2,1-5H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.628 g/mol  logS: -8.81935  SlogP: 5.09464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627803  Sterimol/B1: 3.05356  Sterimol/B2: 4.93871  Sterimol/B3: 5.12175
  Sterimol/B4: 9.40996  Sterimol/L: 18.1209 
 
 Surface and Volume Properties
  Accessible surface: 783.054  Positive charged surface: 481.718  Negative charged surface: 301.336  Volume: 477.125
  Hydrophobic surface: 577.454  Hydrophilic surface: 205.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.