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PUBCHEM-ZINC05950674

 MMsINC code: MMs03457265
Type: Neutral
Formula: C21H20O3S
SMILES:   S(C=1C(OC(=CC=1O)c1ccccc1)=O)c1ccccc1C(C)(C)C
InChI:   InChI=1/C21H20O3S/c1-21(2,3)15-11-7-8-12-18(15)25-19-16(22)13-17(24-20(19)23)14-9-5-4-6-10-14/h4-13,22H,1-3H3

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Potential Energy
Epot(MMFF94)=151.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -7.57435  SlogP: 5.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699462  Sterimol/B1: 3.61421  Sterimol/B2: 3.67173  Sterimol/B3: 4.30825
  Sterimol/B4: 5.07806  Sterimol/L: 17.7188 
 
 Surface and Volume Properties
  Accessible surface: 588.768  Positive charged surface: 325.946  Negative charged surface: 262.822  Volume: 338.5
  Hydrophobic surface: 448.584  Hydrophilic surface: 140.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.