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PUBCHEM-ZINC06411550

 MMsINC code: MMs03714751
Type: Neutral
Formula: C9H12O2S2
SMILES:   S(SCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H12O2S2/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.325 g/mol  logS: -3.4305  SlogP: 2.43682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798079  Sterimol/B1: 2.78245  Sterimol/B2: 3.36095  Sterimol/B3: 3.54614
  Sterimol/B4: 5.51712  Sterimol/L: 12.4459 
 
 Surface and Volume Properties
  Accessible surface: 395.857  Positive charged surface: 203.233  Negative charged surface: 192.624  Volume: 194.125
  Hydrophobic surface: 282.184  Hydrophilic surface: 113.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.