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ASINEX-ZINC00266162

 MMsINC code: MMs00103092
Type: Neutral
Formula: C15H12N2OS
SMILES:   S1CC(=O)N=C1N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12N2OS/c18-14-11-19-15(16-14)17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.34 g/mol  logS: -4.9836  SlogP: 3.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225117  Sterimol/B1: 2.12554  Sterimol/B2: 3.41006  Sterimol/B3: 3.86199
  Sterimol/B4: 8.5324  Sterimol/L: 11.9867 
 
 Surface and Volume Properties
  Accessible surface: 483.357  Positive charged surface: 262.068  Negative charged surface: 221.288  Volume: 252.375
  Hydrophobic surface: 385.69  Hydrophilic surface: 97.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.