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IBS-ZINC02094269

 MMsINC code: MMs01783091
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc2c(OC(=O)C=C2C)c1C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-6-15(3)22(25-32(28,29)18-9-7-14(2)8-10-18)24(27)30-20-12-11-19-16(4)13-21(26)31-23(19)17(20)5/h7-13,15,22,25H,6H2,1-5H3/t15-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -6.96024  SlogP: 3.92434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613553  Sterimol/B1: 2.31914  Sterimol/B2: 3.18781  Sterimol/B3: 5.75651
  Sterimol/B4: 7.40004  Sterimol/L: 19.9656 
 
 Surface and Volume Properties
  Accessible surface: 700.663  Positive charged surface: 390.908  Negative charged surface: 309.754  Volume: 417.625
  Hydrophobic surface: 519.372  Hydrophilic surface: 181.291
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.