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ENAMINE-ZINC03554758

 MMsINC code: MMs01505769
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   Clc1cc(cc(OCC)c1OC)\C=C(\S(=O)(=O)c1ccc(Cl)cc1)/C#N
InChI:   InChI=1/C18H15Cl2NO4S/c1-3-25-17-10-12(9-16(20)18(17)24-2)8-15(11-21)26(22,23)14-6-4-13(19)5-7-14/h4-10H,3H2,1-2H3/b15-8+

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Potential Energy
Epot(MMFF94)=91.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.293 g/mol  logS: -6.13876  SlogP: 4.73908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626682  Sterimol/B1: 2.48122  Sterimol/B2: 3.99296  Sterimol/B3: 4.78458
  Sterimol/B4: 9.2897  Sterimol/L: 17.0764 
 
 Surface and Volume Properties
  Accessible surface: 639.337  Positive charged surface: 303.516  Negative charged surface: 335.821  Volume: 348.625
  Hydrophobic surface: 500.186  Hydrophilic surface: 139.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.