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ENAMINE-ZINC06995410

 MMsINC code: MMs01717415
Type: Neutral
Formula: C13H13ClN2O2S3
SMILES:   Clc1cccc(N/C(/SC)=N\S(=O)(=O)c2sccc2)c1C
InChI:   InChI=1/C13H13ClN2O2S3/c1-9-10(14)5-3-6-11(9)15-13(19-2)16-21(17,18)12-7-4-8-20-12/h3-8H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=83.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.91 g/mol  logS: -5.6363  SlogP: 4.22972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463769  Sterimol/B1: 2.18007  Sterimol/B2: 3.16882  Sterimol/B3: 3.61058
  Sterimol/B4: 8.19676  Sterimol/L: 15.9367 
 
 Surface and Volume Properties
  Accessible surface: 545.196  Positive charged surface: 216.665  Negative charged surface: 328.531  Volume: 293.125
  Hydrophobic surface: 449.631  Hydrophilic surface: 95.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.