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ENAMINE-ZINC06881677

 MMsINC code: MMs01710066
Type: Ionized
Formula: C18H14NO2S-
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)/p-1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.77081  SlogP: 3.28532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733698  Sterimol/B1: 2.42507  Sterimol/B2: 2.44132  Sterimol/B3: 4.72921
  Sterimol/B4: 7.62395  Sterimol/L: 16.4306 
 
 Surface and Volume Properties
  Accessible surface: 550.783  Positive charged surface: 284.637  Negative charged surface: 266.146  Volume: 292.75
  Hydrophobic surface: 455.14  Hydrophilic surface: 95.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01710065
ENAMINE-ZINC06881677