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ENAMINE-ZINC06881677

 MMsINC code: MMs01710065
Type: Neutral
Formula: C18H15NO2S
SMILES:   s1c2c(nc1/C(=C/c1cc(ccc1)C)/CC(O)=O)cccc2
InChI:   InChI=1/C18H15NO2S/c1-12-5-4-6-13(9-12)10-14(11-17(20)21)18-19-15-7-2-3-8-16(15)22-18/h2-10H,11H2,1H3,(H,20,21)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -4.51036  SlogP: 4.62002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293941  Sterimol/B1: 2.42111  Sterimol/B2: 2.69587  Sterimol/B3: 3.54044
  Sterimol/B4: 8.37579  Sterimol/L: 16.5159 
 
 Surface and Volume Properties
  Accessible surface: 547.064  Positive charged surface: 298.592  Negative charged surface: 248.472  Volume: 292
  Hydrophobic surface: 446.259  Hydrophilic surface: 100.805
 
 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


MMs01710066
ENAMINE-ZINC06881677