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PUBCHEM-ZINC02835222

 MMsINC code: MMs02933822
Type: Neutral
Formula: C17H20O3S
SMILES:   S(Oc1ccc(cc1C)C)(=O)(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H20O3S/c1-11-6-7-16(13(3)8-11)20-21(18,19)17-14(4)9-12(2)10-15(17)5/h6-10H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -4.91146  SlogP: 3.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233163  Sterimol/B1: 2.16762  Sterimol/B2: 4.06172  Sterimol/B3: 5.33874
  Sterimol/B4: 8.07783  Sterimol/L: 13.3363 
 
 Surface and Volume Properties
  Accessible surface: 514.251  Positive charged surface: 301.992  Negative charged surface: 212.259  Volume: 292.375
  Hydrophobic surface: 470.615  Hydrophilic surface: 43.636
 
 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.