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IBS-ZINC02093465

 MMsINC code: MMs01782901
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H29NO6S/c1-16(2)14-23(27-34(30,31)19-11-8-17(3)9-12-19)26(29)32-18-10-13-21-20-6-4-5-7-22(20)25(28)33-24(21)15-18/h8-13,15-16,23,27H,4-7,14H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -8.05857  SlogP: 4.54022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465894  Sterimol/B1: 2.88421  Sterimol/B2: 2.9342  Sterimol/B3: 6.42362
  Sterimol/B4: 8.04883  Sterimol/L: 21.2037 
 
 Surface and Volume Properties
  Accessible surface: 754.676  Positive charged surface: 459.188  Negative charged surface: 295.488  Volume: 444.875
  Hydrophobic surface: 574.052  Hydrophilic surface: 180.624
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.