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IBS-ZINC02147627

 MMsINC code: MMs01795282
Type: Neutral
Formula: C25H29NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1ccc2c(OC(=O)C=C2CCC)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO6S/c1-5-7-18-15-23(27)32-24-17(4)22(14-13-20(18)24)31-25(28)21(8-6-2)26-33(29,30)19-11-9-16(3)10-12-19/h9-15,21,26H,5-8H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.574 g/mol  logS: -7.78891  SlogP: 4.45854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655705  Sterimol/B1: 3.74893  Sterimol/B2: 4.14949  Sterimol/B3: 5.31323
  Sterimol/B4: 9.0813  Sterimol/L: 17.2944 
 
 Surface and Volume Properties
  Accessible surface: 736.241  Positive charged surface: 447.634  Negative charged surface: 288.606  Volume: 442.5
  Hydrophobic surface: 539.734  Hydrophilic surface: 196.507
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.