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NCID-ZINC05663911

 MMsINC code: MMs02484734
Type: Neutral
Formula: C18H24Cl2OS
SMILES:   Clc1cc(ccc1Cl)\C=C/C(=O)C(CCCCC)CSCC
InChI:   InChI=1/C18H24Cl2OS/c1-3-5-6-7-15(13-22-4-2)18(21)11-9-14-8-10-16(19)17(20)12-14/h8-12,15H,3-7,13H2,1-2H3/b11-9-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.361 g/mol  logS: -7.12785  SlogP: 6.5253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124227  Sterimol/B1: 4.2252  Sterimol/B2: 4.47181  Sterimol/B3: 4.91973
  Sterimol/B4: 9.14819  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 637.631  Positive charged surface: 377.68  Negative charged surface: 259.95  Volume: 345.5
  Hydrophobic surface: 567.383  Hydrophilic surface: 70.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.