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PUBCHEM-ZINC05018300

 MMsINC code: MMs03189845
Type: Neutral
Formula: C14H15S2+
SMILES:   [S+](C)(c1ccc(SC)cc1)c1ccccc1
InChI:   InChI=1/C14H15S2/c1-15-12-8-10-14(11-9-12)16(2)13-6-4-3-5-7-13/h3-11H,1-2H3/q+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.406 g/mol  logS: -5.12116  SlogP: 4.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172219  Sterimol/B1: 2.52376  Sterimol/B2: 2.98876  Sterimol/B3: 4.45358
  Sterimol/B4: 6.62967  Sterimol/L: 12.8217 
 
 Surface and Volume Properties
  Accessible surface: 468.237  Positive charged surface: 259.428  Negative charged surface: 208.809  Volume: 247.125
  Hydrophobic surface: 390.62  Hydrophilic surface: 77.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.