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MAYBRIDGE-ZINC00137131

 MMsINC code: MMs02138565
Type: Neutral
Formula: C16H12N2OS2
SMILES:   S1C(NC(=O)C(C#N)=C1SC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12N2OS2/c1-20-16-13(9-17)14(19)18-15(21-16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,15H,1H3,(H,18,19)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.417 g/mol  logS: -6.43651  SlogP: 3.89508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27604  Sterimol/B1: 2.23085  Sterimol/B2: 2.66105  Sterimol/B3: 5.23063
  Sterimol/B4: 7.99961  Sterimol/L: 13.2742 
 
 Surface and Volume Properties
  Accessible surface: 491.601  Positive charged surface: 225.376  Negative charged surface: 258.152  Volume: 279.5
  Hydrophobic surface: 306.149  Hydrophilic surface: 185.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.