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ENAMINE-ZINC06048658

 MMsINC code: MMs01650812
Type: Neutral
Formula: C16H11Cl3OS
SMILES:   Clc1c(Cl)c(Cl)ccc1C(=O)\C=C\c1ccc(SC)cc1
InChI:   InChI=1/C16H11Cl3OS/c1-21-11-5-2-10(3-6-11)4-9-14(20)12-7-8-13(17)16(19)15(12)18/h2-9H,1H3/b9-4+

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Potential Energy
Epot(MMFF94)=89.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.688 g/mol  logS: -7.18778  SlogP: 6.2648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00298502  Sterimol/B1: 2.3743  Sterimol/B2: 2.37569  Sterimol/B3: 2.75518
  Sterimol/B4: 6.7124  Sterimol/L: 17.4961 
 
 Surface and Volume Properties
  Accessible surface: 561.318  Positive charged surface: 193.665  Negative charged surface: 367.654  Volume: 302.875
  Hydrophobic surface: 492.506  Hydrophilic surface: 68.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.