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PUBCHEM-ZINC05613147

 MMsINC code: MMs03324376
Type: Neutral
Formula: C7H12O2S2
SMILES:   S(CC=C)C1CCS(=O)(=O)C1
InChI:   InChI=1/C7H12O2S2/c1-2-4-10-7-3-5-11(8,9)6-7/h2,7H,1,3-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.303 g/mol  logS: -1.54043  SlogP: 1.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838507  Sterimol/B1: 2.74539  Sterimol/B2: 3.29984  Sterimol/B3: 3.49795
  Sterimol/B4: 4.19537  Sterimol/L: 12.1939 
 
 Surface and Volume Properties
  Accessible surface: 378.565  Positive charged surface: 204.162  Negative charged surface: 174.403  Volume: 173
  Hydrophobic surface: 218.341  Hydrophilic surface: 160.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.