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IBS-ZINC02093291

 MMsINC code: MMs01782872
Type: Neutral
Formula: C28H27NO7S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1cc2OC(=O)C=C(c2cc1)c1ccc(OC)cc1)=O)c1c
cc(cc1)C
InChI:   InChI=1/C28H27NO7S/c1-4-5-25(29-37(32,33)22-13-6-18(2)7-14-22)28(31)35-21-12-15-23-24(17-27(30)36-26(23)16-21)19-8-10-20(34-3)11-9-19/h6-17,25,29H,4-5H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.59 g/mol  logS: -8.09547  SlogP: 4.22421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048747  Sterimol/B1: 2.30762  Sterimol/B2: 2.4753  Sterimol/B3: 6.93501
  Sterimol/B4: 10.5583  Sterimol/L: 22.7555 
 
 Surface and Volume Properties
  Accessible surface: 823.838  Positive charged surface: 490.862  Negative charged surface: 332.976  Volume: 477.125
  Hydrophobic surface: 628.601  Hydrophilic surface: 195.237
 
 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.