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NCID-ZINC01599371

 MMsINC code: MMs02252673
Type: Neutral
Formula: C16H17ClO3S
SMILES:   Clc1cc(ccc1OS(=O)(=O)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C16H17ClO3S/c1-16(2,3)12-9-10-15(14(17)11-12)20-21(18,19)13-7-5-4-6-8-13/h4-11H,1-3H3

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Potential Energy
Epot(MMFF94)=99.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.828 g/mol  logS: -6.23608  SlogP: 4.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931358  Sterimol/B1: 3.0014  Sterimol/B2: 4.28421  Sterimol/B3: 4.56091
  Sterimol/B4: 4.79702  Sterimol/L: 14.1453 
 
 Surface and Volume Properties
  Accessible surface: 507.218  Positive charged surface: 262.66  Negative charged surface: 244.558  Volume: 288.375
  Hydrophobic surface: 382.942  Hydrophilic surface: 124.276
 
 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.