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PUBCHEM-ZINC05950672

 MMsINC code: MMs03457264
Type: Neutral
Formula: C21H19ClO3S
SMILES:   Clc1cc(ccc1)C=1OC(=O)C(Sc2ccccc2C(C)(C)C)=C(O)C=1
InChI:   InChI=1/C21H19ClO3S/c1-21(2,3)15-9-4-5-10-18(15)26-19-16(23)12-17(25-20(19)24)13-7-6-8-14(22)11-13/h4-12,23H,1-3H3

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Potential Energy
Epot(MMFF94)=149.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.899 g/mol  logS: -8.30864  SlogP: 6.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070723  Sterimol/B1: 3.61555  Sterimol/B2: 3.84485  Sterimol/B3: 4.30989
  Sterimol/B4: 5.04743  Sterimol/L: 17.744 
 
 Surface and Volume Properties
  Accessible surface: 612.948  Positive charged surface: 304.575  Negative charged surface: 308.373  Volume: 351.125
  Hydrophobic surface: 472.764  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.