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ACROSORGANICS-ZINC02504426

 MMsINC code: MMs00013671
Type: Neutral
Formula: C4H10O2S
SMILES:   S(CC(O)CO)C
InChI:   InChI=1/C4H10O2S/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.188 g/mol  logS: -0.17734  SlogP: -0.2974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858331  Sterimol/B1: 2.7346  Sterimol/B2: 2.88771  Sterimol/B3: 3.05852
  Sterimol/B4: 3.58367  Sterimol/L: 11.0276 
 
 Surface and Volume Properties
  Accessible surface: 304.904  Positive charged surface: 204.345  Negative charged surface: 100.559  Volume: 117.625
  Hydrophobic surface: 173.861  Hydrophilic surface: 131.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.