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ENAMINE-ZINC00151608

 MMsINC code: MMs01225728
Type: Neutral
Formula: C11H9N2O3S-
SMILES:   S(CC(=O)Nc1ccc(cc1)C#N)CC(=O)[O-]
InChI:   InChI=1/C11H10N2O3S/c12-5-8-1-3-9(4-2-8)13-10(14)6-17-7-11(15)16/h1-4H,6-7H2,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -3.18607  SlogP: -0.020116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180469  Sterimol/B1: 2.94516  Sterimol/B2: 3.0798  Sterimol/B3: 3.45058
  Sterimol/B4: 5.11006  Sterimol/L: 16.3715 
 
 Surface and Volume Properties
  Accessible surface: 464.582  Positive charged surface: 214.959  Negative charged surface: 249.623  Volume: 220
  Hydrophobic surface: 224.148  Hydrophilic surface: 240.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01225729
ENAMINE-ZINC00151608