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PUBCHEM-ZINC00334004

 MMsINC code: MMs02657213
Type: Ionized
Formula: C14H9O2S-
SMILES:   s1c(C#Cc2ccccc2)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C14H10O2S/c1-10-9-12(14(15)16)13(17-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -4.40449  SlogP: 1.81983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00390894  Sterimol/B1: 2.37426  Sterimol/B2: 2.37521  Sterimol/B3: 2.51466
  Sterimol/B4: 6.58452  Sterimol/L: 15.4478 
 
 Surface and Volume Properties
  Accessible surface: 470.542  Positive charged surface: 207.06  Negative charged surface: 263.481  Volume: 228.625
  Hydrophobic surface: 387.869  Hydrophilic surface: 82.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02657212
PUBCHEM-ZINC00334004