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PUBCHEM-ZINC05158123

 MMsINC code: MMs03214447
Type: Ionized
Formula: C12H7O2S2-
SMILES:   s1c(ccc1C#CC)-c1sc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.318 g/mol  logS: -4.81466  SlogP: 2.21151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00399577  Sterimol/B1: 2.36041  Sterimol/B2: 2.38038  Sterimol/B3: 3.08392
  Sterimol/B4: 4.62239  Sterimol/L: 16.3753 
 
 Surface and Volume Properties
  Accessible surface: 462.424  Positive charged surface: 173.076  Negative charged surface: 289.348  Volume: 218.875
  Hydrophobic surface: 342.447  Hydrophilic surface: 119.977
 
 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:


MMs03214446
PUBCHEM-ZINC05158123