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MAYBRIDGE-ZINC00104505

 MMsINC code: MMs02132294
Type: Neutral
Formula: C18H13NOS
SMILES:   s1cc(c2c1cccc2)/C(=C/c1ccc(OC)cc1)/C#N
InChI:   InChI=1/C18H13NOS/c1-20-15-8-6-13(7-9-15)10-14(11-19)17-12-21-18-5-3-2-4-16(17)18/h2-10,12H,1H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.374 g/mol  logS: -5.56993  SlogP: 4.97408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769233  Sterimol/B1: 3.54978  Sterimol/B2: 4.19397  Sterimol/B3: 4.84658
  Sterimol/B4: 4.89681  Sterimol/L: 16.7834 
 
 Surface and Volume Properties
  Accessible surface: 525.188  Positive charged surface: 274.798  Negative charged surface: 245.929  Volume: 283.375
  Hydrophobic surface: 464.072  Hydrophilic surface: 61.116
 
 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.