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PUBCHEM-ZINC06582505

 MMsINC code: MMs03808260
Type: Neutral
Formula: C24H24O3S
SMILES:   S(C(C=1C(OC(=CC=1O)c1ccccc1)=O)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C24H24O3S/c25-20-16-21(17-10-4-1-5-11-17)27-24(26)22(20)23(18-12-6-2-7-13-18)28-19-14-8-3-9-15-19/h1,3-5,8-11,14-16,18,23,25H,2,6-7,12-13H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.519 g/mol  logS: -7.98663  SlogP: 6.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14457  Sterimol/B1: 3.74336  Sterimol/B2: 3.96585  Sterimol/B3: 4.68483
  Sterimol/B4: 9.33723  Sterimol/L: 16.4865 
 
 Surface and Volume Properties
  Accessible surface: 646.845  Positive charged surface: 387.411  Negative charged surface: 259.435  Volume: 381.625
  Hydrophobic surface: 566.073  Hydrophilic surface: 80.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.