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PUBCHEM-ZINC05335887

 MMsINC code: MMs03243433
Type: Tautomer
Formula: C16H14N2S2
SMILES:   S(\C(=C(\SC)/Nc1ccccc1)\C#N)c1ccccc1
InChI:   InChI=1/C16H14N2S2/c1-19-16(18-13-8-4-2-5-9-13)15(12-17)20-14-10-6-3-7-11-14/h2-11,18H,1H3/b16-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -6.05921  SlogP: 4.94648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113216  Sterimol/B1: 2.55492  Sterimol/B2: 3.61219  Sterimol/B3: 4.13297
  Sterimol/B4: 7.81359  Sterimol/L: 15.4897 
 
 Surface and Volume Properties
  Accessible surface: 534.684  Positive charged surface: 250.795  Negative charged surface: 283.889  Volume: 287.625
  Hydrophobic surface: 410.352  Hydrophilic surface: 124.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03243432
PUBCHEM-ZINC05335887