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IFLAB-ZINC05154836

 MMsINC code: MMs02076590
Type: Neutral
Formula: C18H16N2OS
SMILES:   S(Cc1cc(ccc1)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C18H16N2OS/c1-13-6-5-7-14(10-13)12-22-18-19-16(11-17(21)20-18)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -6.02296  SlogP: 4.02152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717955  Sterimol/B1: 2.31726  Sterimol/B2: 4.58705  Sterimol/B3: 6.07495
  Sterimol/B4: 6.76177  Sterimol/L: 16.3343 
 
 Surface and Volume Properties
  Accessible surface: 562.119  Positive charged surface: 296.325  Negative charged surface: 265.794  Volume: 299
  Hydrophobic surface: 438.826  Hydrophilic surface: 123.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.