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ACROSORGANICS-ZINC03860581

 MMsINC code: MMs00015475
Type: Neutral
Formula: C3H8O2S
SMILES:   SCC(O)CO
InChI:   InChI=1/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.161 g/mol  logS: -0.17392  SlogP: -0.7306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144888  Sterimol/B1: 2.54698  Sterimol/B2: 2.58023  Sterimol/B3: 3.18756
  Sterimol/B4: 3.8036  Sterimol/L: 9.59189 
 
 Surface and Volume Properties
  Accessible surface: 272.716  Positive charged surface: 182.002  Negative charged surface: 90.7139  Volume: 99.625
  Hydrophobic surface: 124.84  Hydrophilic surface: 147.876
 
 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.