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MAYBRIDGE-ZINC00119938

 MMsINC code: MMs02135088
Type: Neutral
Formula: C12H13ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SC(=O)N(CC)CC
InChI:   InChI=1/C12H13ClN2OS2/c1-3-15(4-2)12(16)18-11-14-9-7-8(13)5-6-10(9)17-11/h5-7H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.834 g/mol  logS: -5.20438  SlogP: 4.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351067  Sterimol/B1: 2.22467  Sterimol/B2: 2.39025  Sterimol/B3: 3.73975
  Sterimol/B4: 6.55889  Sterimol/L: 15.441 
 
 Surface and Volume Properties
  Accessible surface: 503.534  Positive charged surface: 258.23  Negative charged surface: 245.304  Volume: 260.875
  Hydrophobic surface: 411.097  Hydrophilic surface: 92.437
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.