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NCID-ZINC01711574

 MMsINC code: MMs02338584
Type: Neutral
Formula: C5H10O2S
SMILES:   S1(=O)(=O)CCC1(C)C
InChI:   InChI=1/C5H10O2S/c1-5(2)3-4-8(5,6)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -0.70674  SlogP: 0.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542598  Sterimol/B1: 2.93014  Sterimol/B2: 3.42532  Sterimol/B3: 4.20267
  Sterimol/B4: 4.39442  Sterimol/L: 7.94427 
 
 Surface and Volume Properties
  Accessible surface: 285.309  Positive charged surface: 109.99  Negative charged surface: 100.7  Volume: 122
  Hydrophobic surface: 177.835  Hydrophilic surface: 107.474
 
 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.