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PUBCHEM-ZINC06523116

 MMsINC code: MMs03781302
Type: Neutral
Formula: C14H12O2S2
SMILES:   S(Sc1cc(ccc1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H12O2S2/c1-10-4-2-6-12(8-10)17-18-13-7-3-5-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -5.77726  SlogP: 4.49262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917338  Sterimol/B1: 2.72739  Sterimol/B2: 3.51938  Sterimol/B3: 4.64752
  Sterimol/B4: 5.18344  Sterimol/L: 15.5725 
 
 Surface and Volume Properties
  Accessible surface: 490.04  Positive charged surface: 233.609  Negative charged surface: 256.431  Volume: 251
  Hydrophobic surface: 392.077  Hydrophilic surface: 97.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03781303
PUBCHEM-ZINC06523116