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KEYORGANICS-ZINC01388766

 MMsINC code: MMs02098178
Type: Neutral
Formula: C17H18Cl2O4S
SMILES:   Clc1cc(ccc1Cl)C(O)(CS(=O)(=O)Cc1ccc(OC)cc1)C
InChI:   InChI=1/C17H18Cl2O4S/c1-17(20,13-5-8-15(18)16(19)9-13)11-24(21,22)10-12-3-6-14(23-2)7-4-12/h3-9,20H,10-11H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.299 g/mol  logS: -4.88114  SlogP: 4.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572037  Sterimol/B1: 2.00571  Sterimol/B2: 3.29595  Sterimol/B3: 5.31119
  Sterimol/B4: 5.64798  Sterimol/L: 20.0023 
 
 Surface and Volume Properties
  Accessible surface: 609.368  Positive charged surface: 312.815  Negative charged surface: 296.554  Volume: 333.875
  Hydrophobic surface: 514.89  Hydrophilic surface: 94.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.