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IBS-ZINC02147642

 MMsINC code: MMs01795286
Type: Neutral
Formula: C26H31NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C=C(c2cc1)CCCC)=O)c1ccc(cc
1)C
InChI:   InChI=1/C26H31NO6S/c1-5-7-8-19-15-24(28)33-23-16-20(11-14-22(19)23)32-26(29)25(18(4)6-2)27-34(30,31)21-12-9-17(3)10-13-21/h9-16,18,25,27H,5-8H2,1-4H3/t18-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.601 g/mol  logS: -8.34543  SlogP: 4.78622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606985  Sterimol/B1: 2.18171  Sterimol/B2: 2.68226  Sterimol/B3: 6.86798
  Sterimol/B4: 8.3911  Sterimol/L: 21.8548 
 
 Surface and Volume Properties
  Accessible surface: 764.466  Positive charged surface: 441.962  Negative charged surface: 322.504  Volume: 458.625
  Hydrophobic surface: 538.402  Hydrophilic surface: 226.064
 
 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.