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PUBCHEM-ZINC06778308

 MMsINC code: MMs03858523
Type: Neutral
Formula: C6H14NS2+
SMILES:   [SH+]=C(S)N(CCCC)C
InChI:   InChI=1/C6H13NS2/c1-3-4-5-7(2)6(8)9/h3-5H2,1-2H3,(H,8,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.317 g/mol  logS: -3.08384  SlogP: 1.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114351  Sterimol/B1: 2.29731  Sterimol/B2: 3.6495  Sterimol/B3: 4.10579
  Sterimol/B4: 4.27282  Sterimol/L: 11.7605 
 
 Surface and Volume Properties
  Accessible surface: 365.48  Positive charged surface: 243.932  Negative charged surface: 121.548  Volume: 168.75
  Hydrophobic surface: 247.847  Hydrophilic surface: 117.633
 
 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.