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ENAMINE-ZINC05155516

 MMsINC code: MMs01592897
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)\C(=C\c1cc(OC)c(OCC)cc1)\C#N
InChI:   InChI=1/C18H15Cl2NO4S/c1-3-25-16-7-4-12(9-17(16)24-2)8-14(11-21)26(22,23)18-10-13(19)5-6-15(18)20/h4-10H,3H2,1-2H3/b14-8+

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Potential Energy
Epot(MMFF94)=90.8102 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: 0.0669247  Sterimol/B1: 2.57017  Sterimol/B2: 4.26947  Sterimol/B3: 4.35013
  Sterimol/B4: 8.00295  Sterimol/L: 17.3656 
 
 Surface and Volume Properties
  Accessible surface: 631.315  Positive charged surface: 311.943  Negative charged surface: 319.372  Volume: 345.5
  Hydrophobic surface: 488.221  Hydrophilic surface: 143.094
 
 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.