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PUBCHEM-ZINC06636368

 MMsINC code: MMs03832605
Type: Neutral
Formula: C9H12O2S2
SMILES:   S(SCCC)(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H12O2S2/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.325 g/mol  logS: -3.15835  SlogP: 2.5185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846761  Sterimol/B1: 3.23212  Sterimol/B2: 3.42189  Sterimol/B3: 3.54134
  Sterimol/B4: 5.76069  Sterimol/L: 12.0686 
 
 Surface and Volume Properties
  Accessible surface: 396.804  Positive charged surface: 200.141  Negative charged surface: 196.663  Volume: 195.125
  Hydrophobic surface: 282.417  Hydrophilic surface: 114.387
 
 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.