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CHEMBRIDGE-ZINC00200397

 MMsINC code: MMs00595122
Type: Neutral
Formula: C16H14N2OS
SMILES:   S(C)c1ccc(N\C=C/2\c3c(NC\2=O)cccc3)cc1
InChI:   InChI=1/C16H14N2OS/c1-20-12-8-6-11(7-9-12)17-10-14-13-4-2-3-5-15(13)18-16(14)19/h2-10,17H,1H3,(H,18,19)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.367 g/mol  logS: -4.60373  SlogP: 3.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278611  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 3.11076
  Sterimol/B4: 6.54437  Sterimol/L: 16.6273 
 
 Surface and Volume Properties
  Accessible surface: 521.579  Positive charged surface: 263.938  Negative charged surface: 257.641  Volume: 270
  Hydrophobic surface: 397.787  Hydrophilic surface: 123.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00595123
CHEMBRIDGE-ZINC00200397