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PUBCHEM-ZINC05753730

 MMsINC code: MMs03371947
Type: Neutral
Formula: C8H11ClN2S2
SMILES:   Clc1sc(cn1)CN1CCSCC1
InChI:   InChI=1/C8H11ClN2S2/c9-8-10-5-7(13-8)6-11-1-3-12-4-2-11/h5H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.775 g/mol  logS: -2.75563  SlogP: 2.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143063  Sterimol/B1: 2.33678  Sterimol/B2: 2.65968  Sterimol/B3: 4.10243
  Sterimol/B4: 5.49037  Sterimol/L: 12.8776 
 
 Surface and Volume Properties
  Accessible surface: 408.891  Positive charged surface: 235.311  Negative charged surface: 173.58  Volume: 198.625
  Hydrophobic surface: 331.269  Hydrophilic surface: 77.622
 
 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


MMs03371948
PUBCHEM-ZINC05753730