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ACROSORGANICS-ZINC00108181

 MMsINC code: MMs00004021
Type: Neutral
Formula: C10H8OS2
SMILES:   s1c(ccc1C(=O)C)-c1sccc1
InChI:   InChI=1/C10H8OS2/c1-7(11)8-4-5-10(13-8)9-3-2-6-12-9/h2-6H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -3.52155  SlogP: 3.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736434  Sterimol/B1: 2.21553  Sterimol/B2: 2.37481  Sterimol/B3: 2.3753
  Sterimol/B4: 5.32224  Sterimol/L: 13.4758 
 
 Surface and Volume Properties
  Accessible surface: 392.866  Positive charged surface: 170.395  Negative charged surface: 222.471  Volume: 186
  Hydrophobic surface: 352.266  Hydrophilic surface: 40.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.