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IBS-ZINC02150665

 MMsINC code: MMs01795819
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1c2c(OC(=O)C=C2C)cc(c1)C)=O)c1ccc(cc
1)C
InChI:   InChI=1/C24H27NO6S/c1-14(2)10-19(25-32(28,29)18-8-6-15(3)7-9-18)24(27)31-21-12-16(4)11-20-23(21)17(5)13-22(26)30-20/h6-9,11-14,19,25H,10H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -7.58714  SlogP: 3.92434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200316  Sterimol/B1: 4.05372  Sterimol/B2: 4.54658  Sterimol/B3: 5.65703
  Sterimol/B4: 9.4382  Sterimol/L: 16.1115 
 
 Surface and Volume Properties
  Accessible surface: 677.067  Positive charged surface: 377.185  Negative charged surface: 299.882  Volume: 423.625
  Hydrophobic surface: 486.64  Hydrophilic surface: 190.427
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.