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PUBCHEM-ZINC06293139

 MMsINC code: MMs03660606
Type: Neutral
Formula: C6H12NS2+
SMILES:   [SH+]=C(S)N1CCCCC1
InChI:   InChI=1/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.301 g/mol  logS: -2.79379  SlogP: 0.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138866  Sterimol/B1: 2.81313  Sterimol/B2: 3.15378  Sterimol/B3: 3.66838
  Sterimol/B4: 3.81447  Sterimol/L: 9.90854 
 
 Surface and Volume Properties
  Accessible surface: 335.148  Positive charged surface: 213.091  Negative charged surface: 122.057  Volume: 156.125
  Hydrophobic surface: 232.084  Hydrophilic surface: 103.064
 
 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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Ions/Tautomers related molecules: no related molecules available.