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ASINEX-ZINC00171762

 MMsINC code: MMs00083972
Type: Neutral
Formula: C14H12N2OS2
SMILES:   s1cccc1\C=C\C(=O)NC(=S)Nc1ccccc1
InChI:   InChI=1/C14H12N2OS2/c17-13(9-8-12-7-4-10-19-12)16-14(18)15-11-5-2-1-3-6-11/h1-10H,(H2,15,16,17,18)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.395 g/mol  logS: -5.13085  SlogP: 3.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116863  Sterimol/B1: 2.73887  Sterimol/B2: 2.96383  Sterimol/B3: 3.29634
  Sterimol/B4: 4.1957  Sterimol/L: 18.1864 
 
 Surface and Volume Properties
  Accessible surface: 516.907  Positive charged surface: 241.008  Negative charged surface: 275.899  Volume: 260.5
  Hydrophobic surface: 398.606  Hydrophilic surface: 118.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.