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OTAVA-ZINC05552462

 MMsINC code: MMs02600986
Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1cccc(Cl)c1-c1oc(cc1)\C=C\1/SC(=O)N(CCCC)C/1=O
InChI:   InChI=1/C18H15Cl2NO3S/c1-2-3-9-21-17(22)15(25-18(21)23)10-11-7-8-14(24-11)16-12(19)5-4-6-13(16)20/h4-8,10H,2-3,9H2,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=51.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -7.6442  SlogP: 6.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087743  Sterimol/B1: 2.71445  Sterimol/B2: 3.40591  Sterimol/B3: 4.69843
  Sterimol/B4: 8.49844  Sterimol/L: 14.2113 
 
 Surface and Volume Properties
  Accessible surface: 606.048  Positive charged surface: 296.647  Negative charged surface: 309.402  Volume: 338.5
  Hydrophobic surface: 480.569  Hydrophilic surface: 125.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.