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ALFAAESAR-ZINC04802714

 MMsINC code: MMs00025022
Type: Neutral
Formula: C5H10O2S
SMILES:   SC(C(OCC)=O)C
InChI:   InChI=1/C5H10O2S/c1-3-7-5(6)4(2)8/h4,8H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -1.64159  SlogP: 0.8678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109157  Sterimol/B1: 2.76331  Sterimol/B2: 3.26823  Sterimol/B3: 3.48329
  Sterimol/B4: 4.06821  Sterimol/L: 10.7688 
 
 Surface and Volume Properties
  Accessible surface: 330.805  Positive charged surface: 203.675  Negative charged surface: 127.129  Volume: 129.25
  Hydrophobic surface: 198.217  Hydrophilic surface: 132.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.