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PUBCHEM-ZINC00377592

 MMsINC code: MMs02667371
Type: Neutral
Formula: C8H6N2S2
SMILES:   s1cc(cc1)\C=C(/C(=S)N)\C#N
InChI:   InChI=1/C8H6N2S2/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H2,10,11)/b7-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.282 g/mol  logS: -3.23692  SlogP: 1.94118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916666  Sterimol/B1: 2.57381  Sterimol/B2: 3.58001  Sterimol/B3: 4.50578
  Sterimol/B4: 4.70165  Sterimol/L: 11.0908 
 
 Surface and Volume Properties
  Accessible surface: 363.527  Positive charged surface: 134.451  Negative charged surface: 229.076  Volume: 171.75
  Hydrophobic surface: 173.255  Hydrophilic surface: 190.272
 
 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.