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PUBCHEM-ZINC06139158

 MMsINC code: MMs03561304
Type: Neutral
Formula: C5H12NS2+
SMILES:   [SH+]=C(S)N(CC)CC
InChI:   InChI=1/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.29 g/mol  logS: -2.69406  SlogP: 0.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198279  Sterimol/B1: 2.34247  Sterimol/B2: 2.43762  Sterimol/B3: 3.42367
  Sterimol/B4: 5.7517  Sterimol/L: 9.06454 
 
 Surface and Volume Properties
  Accessible surface: 327.323  Positive charged surface: 191.954  Negative charged surface: 135.369  Volume: 147.25
  Hydrophobic surface: 186.845  Hydrophilic surface: 140.478
 
 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.