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ASINEX-ZINC03013961

 MMsINC code: MMs00283456
Type: Neutral
Formula: C16H16Cl2OS2
SMILES:   ClCCSc1ccc(Oc2ccc(SCCCl)cc2)cc1
InChI:   InChI=1/C16H16Cl2OS2/c17-9-11-20-15-5-1-13(2-6-15)19-14-3-7-16(8-4-14)21-12-10-18/h1-8H,9-12H2

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Potential Energy
Epot(MMFF94)=68.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.341 g/mol  logS: -6.74095  SlogP: 6.1407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570198  Sterimol/B1: 2.53652  Sterimol/B2: 3.17318  Sterimol/B3: 4.89358
  Sterimol/B4: 9.08282  Sterimol/L: 17.4502 
 
 Surface and Volume Properties
  Accessible surface: 612.802  Positive charged surface: 282.187  Negative charged surface: 330.615  Volume: 320.875
  Hydrophobic surface: 400.173  Hydrophilic surface: 212.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.