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PUBCHEM-ZINC00186497

 MMsINC code: MMs02637595
Type: Neutral
Formula: C11H10O2S2
SMILES:   s1ccc(C)c1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H10O2S2/c1-9-7-8-14-11(9)15(12,13)10-5-3-2-4-6-10/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -3.47491  SlogP: 2.88932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165209  Sterimol/B1: 2.03951  Sterimol/B2: 3.18415  Sterimol/B3: 4.04963
  Sterimol/B4: 6.18764  Sterimol/L: 11.4585 
 
 Surface and Volume Properties
  Accessible surface: 409.245  Positive charged surface: 168.322  Negative charged surface: 240.924  Volume: 207.25
  Hydrophobic surface: 354.646  Hydrophilic surface: 54.599
 
 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.