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IBS-ZINC02095090

 MMsINC code: MMs01783342
Type: Neutral
Formula: C26H29NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O)c1ccc(
cc1)C
InChI:   InChI=1/C26H29NO6S/c1-4-17(3)24(27-34(30,31)19-12-9-16(2)10-13-19)26(29)32-18-11-14-21-20-7-5-6-8-22(20)25(28)33-23(21)15-18/h9-15,17,24,27H,4-8H2,1-3H3/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -7.74512  SlogP: 4.54022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05961  Sterimol/B1: 2.06462  Sterimol/B2: 4.21551  Sterimol/B3: 4.34472
  Sterimol/B4: 12.0352  Sterimol/L: 18.0944 
 
 Surface and Volume Properties
  Accessible surface: 752.409  Positive charged surface: 439.71  Negative charged surface: 312.7  Volume: 445.625
  Hydrophobic surface: 565.699  Hydrophilic surface: 186.71
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.