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PUBCHEM-ZINC06068393

 MMsINC code: MMs03521291
Type: Neutral
Formula: C4H9O2S-
SMILES:   S([O-])(CCO)(C)#[CH]
InChI:   InChI=1/C4H11O2S/c1-7(2,6)4-3-5/h5H,3-4H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.18 g/mol  logS: 0.42577  SlogP: -0.43851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122686  Sterimol/B1: 2.4243  Sterimol/B2: 2.79709  Sterimol/B3: 2.87472
  Sterimol/B4: 4.75154  Sterimol/L: 9.49057 
 
 Surface and Volume Properties
  Accessible surface: 297.198  Positive charged surface: 209.417  Negative charged surface: 87.7813  Volume: 118.5
  Hydrophobic surface: 167.927  Hydrophilic surface: 129.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  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.