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IBS-ZINC02111875

 MMsINC code: MMs01787746
Type: Neutral
Formula: C27H27NO7S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)c
1ccc(cc1)C
InChI:   InChI=1/C27H27NO7S/c1-15(2)24(28-36(31,32)19-9-6-16(3)7-10-19)27(30)34-23-13-12-21-20-11-8-18(33-5)14-22(20)26(29)35-25(21)17(23)4/h6-15,24,28H,1-5H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.579 g/mol  logS: -8.08556  SlogP: 4.42014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743556  Sterimol/B1: 2.37744  Sterimol/B2: 3.94665  Sterimol/B3: 4.73641
  Sterimol/B4: 10.983  Sterimol/L: 19.4722 
 
 Surface and Volume Properties
  Accessible surface: 739.859  Positive charged surface: 439.768  Negative charged surface: 290.589  Volume: 460.875
  Hydrophobic surface: 555.46  Hydrophilic surface: 184.399
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.