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PUBCHEM-ZINC05753730

 MMsINC code: MMs03371948
Type: Ionized
Formula: C8H12ClN2S2+
SMILES:   Clc1sc(cn1)C[NH+]1CCSCC1
InChI:   InChI=1/C8H11ClN2S2/c9-8-10-5-7(13-8)6-11-1-3-12-4-2-11/h5H,1-4,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.783 g/mol  logS: -2.73124  SlogP: 1.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143982  Sterimol/B1: 2.31935  Sterimol/B2: 2.86882  Sterimol/B3: 4.43571
  Sterimol/B4: 5.16257  Sterimol/L: 13.2575 
 
 Surface and Volume Properties
  Accessible surface: 415.598  Positive charged surface: 237.499  Negative charged surface: 178.099  Volume: 204.5
  Hydrophobic surface: 322.568  Hydrophilic surface: 93.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03371947
PUBCHEM-ZINC05753730