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NCID-ZINC05211935

 MMsINC code: MMs02449426
Type: Neutral
Formula: C3H8O2S
SMILES:   S(=O)(CCO)C
InChI:   InChI=1/C3H8O2S/c1-6(5)3-2-4/h4H,2-3H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.161 g/mol  logS: 0.35135  SlogP: -0.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833091  Sterimol/B1: 2.64458  Sterimol/B2: 2.65445  Sterimol/B3: 2.71238
  Sterimol/B4: 3.84735  Sterimol/L: 9.77638 
 
 Surface and Volume Properties
  Accessible surface: 273.72  Positive charged surface: 195.511  Negative charged surface: 78.2098  Volume: 99.5
  Hydrophobic surface: 185.507  Hydrophilic surface: 88.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.