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IBS-ZINC02092152

 MMsINC code: MMs01782538
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C25H29NO6S/c1-6-7-8-20(26-33(29,30)19-11-9-15(2)10-12-19)25(28)32-22-14-16(3)13-21-23(22)17(4)18(5)24(27)31-21/h9-14,20,26H,6-8H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.60409  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125329  Sterimol/B1: 2.17028  Sterimol/B2: 2.86411  Sterimol/B3: 5.41533
  Sterimol/B4: 11.9256  Sterimol/L: 15.6846 
 
 Surface and Volume Properties
  Accessible surface: 712.196  Positive charged surface: 423.854  Negative charged surface: 288.342  Volume: 437.625
  Hydrophobic surface: 544.929  Hydrophilic surface: 167.267
 
 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.