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ENAMINE-ZINC03882617

 MMsINC code: MMs01526651
Type: Neutral
Formula: C4H6O3S
SMILES:   S1(=O)(=O)CC(=O)CC1
InChI:   InChI=1/C4H6O3S/c5-4-1-2-8(6,7)3-4/h1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.155 g/mol  logS: -0.06382  SlogP: -0.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.366957  Sterimol/B1: 2.77262  Sterimol/B2: 3.57307  Sterimol/B3: 3.76085
  Sterimol/B4: 4.14384  Sterimol/L: 7.0674 
 
 Surface and Volume Properties
  Accessible surface: 270.644  Positive charged surface: 139.48  Negative charged surface: 131.164  Volume: 104.375
  Hydrophobic surface: 144.894  Hydrophilic surface: 125.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.