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ENAMINE-ZINC06790536

 MMsINC code: MMs01699651
Type: Neutral
Formula: C19H17NO2S
SMILES:   s1c2c(nc1/C(=C/c1cc(ccc1)C)/CCC(O)=O)cccc2
InChI:   InChI=1/C19H17NO2S/c1-13-5-4-6-14(11-13)12-15(9-10-18(21)22)19-20-16-7-2-3-8-17(16)23-19/h2-8,11-12H,9-10H2,1H3,(H,21,22)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.416 g/mol  logS: -4.39228  SlogP: 5.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307979  Sterimol/B1: 2.37922  Sterimol/B2: 2.5671  Sterimol/B3: 3.28964
  Sterimol/B4: 9.87914  Sterimol/L: 16.3544 
 
 Surface and Volume Properties
  Accessible surface: 567.338  Positive charged surface: 306.764  Negative charged surface: 260.574  Volume: 309.375
  Hydrophobic surface: 453.846  Hydrophilic surface: 113.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01699652
ENAMINE-ZINC06790536