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PUBCHEM-ZINC05500606

 MMsINC code: MMs03288283
Type: Tautomer
Formula: C10H10O2S
SMILES:   s1cccc1\C=C\C(\O)=C\C(=O)C
InChI:   InChI=1/C10H10O2S/c1-8(11)7-9(12)4-5-10-3-2-6-13-10/h2-7,12H,1H3/b5-4+,9-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -2.18954  SlogP: 2.7922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00607  Sterimol/B1: 2.1447  Sterimol/B2: 2.49126  Sterimol/B3: 3.22341
  Sterimol/B4: 4.20242  Sterimol/L: 14.3844 
 
 Surface and Volume Properties
  Accessible surface: 401.257  Positive charged surface: 191.533  Negative charged surface: 209.724  Volume: 184.375
  Hydrophobic surface: 334.372  Hydrophilic surface: 66.885
 
 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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Parent related molecule:


MMs03288282
PUBCHEM-ZINC05500606