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CHEMDIV-ZINC02944861

 MMsINC code: MMs00896309
Type: Neutral
Formula: C18H24O4S
SMILES:   S(CC(O)=O)C1CC2(Oc3c1cc(OCC)cc3)CCCCC2
InChI:   InChI=1/C18H24O4S/c1-2-21-13-6-7-15-14(10-13)16(23-12-17(19)20)11-18(22-15)8-4-3-5-9-18/h6-7,10,16H,2-5,8-9,11-12H2,1H3,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.452 g/mol  logS: -4.59588  SlogP: 4.5251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834299  Sterimol/B1: 3.62294  Sterimol/B2: 3.93068  Sterimol/B3: 4.87375
  Sterimol/B4: 9.02332  Sterimol/L: 14.9094 
 
 Surface and Volume Properties
  Accessible surface: 585.903  Positive charged surface: 404.949  Negative charged surface: 180.954  Volume: 322
  Hydrophobic surface: 432.533  Hydrophilic surface: 153.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00896310
CHEMDIV-ZINC02944861