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IBS-ZINC02148786

 MMsINC code: MMs01795496
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccc(cc1
)C
InChI:   InChI=1/C25H29NO6S/c1-6-18-14-23(27)32-24-17(5)22(12-11-20(18)24)31-25(28)21(13-15(2)3)26-33(29,30)19-9-7-16(4)8-10-19/h7-12,14-15,21,26H,6,13H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.78891  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101799  Sterimol/B1: 3.92729  Sterimol/B2: 5.46723  Sterimol/B3: 6.60953
  Sterimol/B4: 6.85129  Sterimol/L: 16.9012 
 
 Surface and Volume Properties
  Accessible surface: 734.859  Positive charged surface: 425.934  Negative charged surface: 308.924  Volume: 438
  Hydrophobic surface: 526.703  Hydrophilic surface: 208.156
 
 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.