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IBS-ZINC02148174

 MMsINC code: MMs01795380
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(CC)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-4-25(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-19(3)24(27(30)35-26(23)17-21)16-20-8-6-5-7-9-20/h5-15,17,25,29H,4,16H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -7.92174  SlogP: 4.59269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468543  Sterimol/B1: 2.43884  Sterimol/B2: 2.67991  Sterimol/B3: 6.6266
  Sterimol/B4: 6.84903  Sterimol/L: 22.0652 
 
 Surface and Volume Properties
  Accessible surface: 789.805  Positive charged surface: 433.024  Negative charged surface: 356.781  Volume: 468.25
  Hydrophobic surface: 625.402  Hydrophilic surface: 164.403
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.