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PUBCHEM-ZINC01609029

MMsINC code: MMs02816049

Type: Neutral
Formula: C15H14N2S2
SMILES:   S(C(=S)\C(=C/Nc1ncccc1)\c1ccccc1)C
InChI:   InChI=1/C15H14N2S2/c1-19-15(18)13(12-7-3-2-4-8-12)11-17-14-9-5-6-10-16-14/h2-11H,1H3,(H,16,17)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.423 g/mol  logS: -4.91699  SlogP: 4.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676238  Sterimol/B1: 2.54392  Sterimol/B2: 3.25767  Sterimol/B3: 3.54641
  Sterimol/B4: 10.1672  Sterimol/L: 13.727 
 
 Surface and Volume Properties
  Accessible surface: 525.551  Positive charged surface: 272.996  Negative charged surface: 252.555  Volume: 274.25
  Hydrophobic surface: 410.295  Hydrophilic surface: 115.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.