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NCID-ZINC01665883

 MMsINC code: MMs02302030
Type: Tautomer
Formula: C10H12ClN2S+
SMILES:   ClCCSCc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C10H11ClN2S/c11-5-6-14-7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=33.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.739 g/mol  logS: -3.34273  SlogP: 2.7204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453686  Sterimol/B1: 2.68177  Sterimol/B2: 3.32314  Sterimol/B3: 3.46079
  Sterimol/B4: 4.70407  Sterimol/L: 15.6308 
 
 Surface and Volume Properties
  Accessible surface: 452.934  Positive charged surface: 264.52  Negative charged surface: 188.414  Volume: 210.625
  Hydrophobic surface: 270.646  Hydrophilic surface: 182.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02302029
NCID-ZINC01665883