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NCID-ZINC01600932

 MMsINC code: MMs02254020
Type: Neutral
Formula: C16H16Cl2O3S
SMILES:   Clc1cc(S(Oc2ccc(cc2)C(C)(C)C)(=O)=O)ccc1Cl
InChI:   InChI=1/C16H16Cl2O3S/c1-16(2,3)11-4-6-12(7-5-11)21-22(19,20)13-8-9-14(17)15(18)10-13/h4-10H,1-3H3

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Potential Energy
Epot(MMFF94)=88.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.273 g/mol  logS: -6.97037  SlogP: 5.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934005  Sterimol/B1: 2.54769  Sterimol/B2: 4.50556  Sterimol/B3: 4.62679
  Sterimol/B4: 5.87862  Sterimol/L: 14.1532 
 
 Surface and Volume Properties
  Accessible surface: 540.795  Positive charged surface: 227.825  Negative charged surface: 312.97  Volume: 306.125
  Hydrophobic surface: 415.493  Hydrophilic surface: 125.302
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.