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ENAMINE-ZINC05131359

 MMsINC code: MMs01592572
Type: Neutral
Formula: C18H15NO2S
SMILES:   s1c2c(nc1/C(=C/c1ccccc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C18H15NO2S/c20-17(21)11-10-14(12-13-6-2-1-3-7-13)18-19-15-8-4-5-9-16(15)22-18/h1-9,12H,10-11H2,(H,20,21)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -3.91836  SlogP: 4.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291512  Sterimol/B1: 2.9172  Sterimol/B2: 2.92453  Sterimol/B3: 3.49307
  Sterimol/B4: 7.84936  Sterimol/L: 16.1118 
 
 Surface and Volume Properties
  Accessible surface: 534.754  Positive charged surface: 280.309  Negative charged surface: 254.445  Volume: 290.5
  Hydrophobic surface: 422.146  Hydrophilic surface: 112.608
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01592573
ENAMINE-ZINC05131359