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PUBCHEM-ZINC06138612

 MMsINC code: MMs03560824
Type: Neutral
Formula: C7H16NS2+
SMILES:   [SH+]=C(S)N(CCC)CCC
InChI:   InChI=1/C7H15NS2/c1-3-5-8(6-4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.344 g/mol  logS: -3.0976  SlogP: 1.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103534  Sterimol/B1: 2.4753  Sterimol/B2: 2.87267  Sterimol/B3: 2.94613
  Sterimol/B4: 6.17667  Sterimol/L: 11.2917 
 
 Surface and Volume Properties
  Accessible surface: 381.017  Positive charged surface: 216.915  Negative charged surface: 164.102  Volume: 181.25
  Hydrophobic surface: 224.932  Hydrophilic surface: 156.085
 
 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.