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NCID-ZINC01726708

 MMsINC code: MMs02350391
Type: Neutral
Formula: C16H18O3S
SMILES:   S(OCCc1ccc(cc1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H18O3S/c1-13-3-7-15(8-4-13)11-12-19-20(17,18)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.383 g/mol  logS: -4.55734  SlogP: 3.25141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651925  Sterimol/B1: 2.96778  Sterimol/B2: 3.39813  Sterimol/B3: 3.86714
  Sterimol/B4: 7.33605  Sterimol/L: 15.3249 
 
 Surface and Volume Properties
  Accessible surface: 547.316  Positive charged surface: 292.176  Negative charged surface: 255.14  Volume: 279
  Hydrophobic surface: 473.073  Hydrophilic surface: 74.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.