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KEYORGANICS-ZINC01399262

 MMsINC code: MMs02105344
Type: Neutral
Formula: C17H18ClFO4S
SMILES:   Clc1cc(F)ccc1OCC(O)CS(=O)(=O)c1ccc(cc1C)C
InChI:   InChI=1/C17H18ClFO4S/c1-11-3-6-17(12(2)7-11)24(21,22)10-14(20)9-23-16-5-4-13(19)8-15(16)18/h3-8,14,20H,9-10H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=85.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.844 g/mol  logS: -4.83141  SlogP: 3.30954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562066  Sterimol/B1: 2.55418  Sterimol/B2: 2.99489  Sterimol/B3: 4.80795
  Sterimol/B4: 6.0029  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 602.822  Positive charged surface: 286.575  Negative charged surface: 316.247  Volume: 318.5
  Hydrophobic surface: 514.642  Hydrophilic surface: 88.18
 
 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.