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NCID-ZINC05810299

 MMsINC code: MMs02499954
Type: Neutral
Formula: C26H33NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)CCCCC)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C26H33NO5S/c1-6-7-8-9-23(29)27-19-12-10-16-14-21(30-2)25(31-3)26(32-4)24(16)17-11-13-22(33-5)20(28)15-18(17)19/h11,13-15,19H,6-10,12H2,1-5H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.618 g/mol  logS: -6.89684  SlogP: 4.86307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216738  Sterimol/B1: 4.72741  Sterimol/B2: 4.78327  Sterimol/B3: 6.04134
  Sterimol/B4: 10.4304  Sterimol/L: 17.6549 
 
 Surface and Volume Properties
  Accessible surface: 769.637  Positive charged surface: 564.878  Negative charged surface: 204.759  Volume: 457.25
  Hydrophobic surface: 617.06  Hydrophilic surface: 152.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.