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ASINEX-ZINC00313136

 MMsINC code: MMs00116509
Type: Neutral
Formula: C7H10O2S2
SMILES:   s1cccc1CS(=O)(=O)CC
InChI:   InChI=1/C7H10O2S2/c1-2-11(8,9)6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: -1.60349  SlogP: 1.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915138  Sterimol/B1: 2.47265  Sterimol/B2: 3.40324  Sterimol/B3: 3.76904
  Sterimol/B4: 3.81965  Sterimol/L: 12.4461 
 
 Surface and Volume Properties
  Accessible surface: 368.062  Positive charged surface: 186.772  Negative charged surface: 181.29  Volume: 164.25
  Hydrophobic surface: 291.794  Hydrophilic surface: 76.268
 
 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.