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CHEMDIV-ZINC00194604

 MMsINC code: MMs00837748
Type: Neutral
Formula: C16H15NO2S
SMILES:   s1c(-c2ccc(cc2)C)c(C#N)c(C)c1C(OCC)=O
InChI:   InChI=1/C16H15NO2S/c1-4-19-16(18)14-11(3)13(9-17)15(20-14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -5.28099  SlogP: 4.08032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308797  Sterimol/B1: 2.06737  Sterimol/B2: 2.66689  Sterimol/B3: 3.19783
  Sterimol/B4: 7.9698  Sterimol/L: 16.554 
 
 Surface and Volume Properties
  Accessible surface: 542.55  Positive charged surface: 301.237  Negative charged surface: 241.313  Volume: 277.125
  Hydrophobic surface: 431.758  Hydrophilic surface: 110.792
 
 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.