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IBS-ZINC02147037

 MMsINC code: MMs01795199
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1c2c(OC(=O)C(C)=C2C)cc(c1)C)=O)c1ccc
(cc1)C
InChI:   InChI=1/C25H29NO6S/c1-7-16(4)23(26-33(29,30)19-10-8-14(2)9-11-19)25(28)32-21-13-15(3)12-20-22(21)17(5)18(6)24(27)31-20/h8-13,16,23,26H,7H2,1-6H3/t16-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.29064  SlogP: 4.31444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235854  Sterimol/B1: 2.32335  Sterimol/B2: 3.54397  Sterimol/B3: 5.43813
  Sterimol/B4: 10.6829  Sterimol/L: 14.9951 
 
 Surface and Volume Properties
  Accessible surface: 699.348  Positive charged surface: 408.456  Negative charged surface: 290.893  Volume: 437.25
  Hydrophobic surface: 538.477  Hydrophilic surface: 160.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.