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PUBCHEM-ZINC04566943

 MMsINC code: MMs03135399
Type: Neutral
Formula: C8H17O2S+
SMILES:   [S+](CCCC)(CCC(O)=O)C
InChI:   InChI=1/C8H16O2S/c1-3-4-6-11(2)7-5-8(9)10/h3-7H2,1-2H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.17647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.288 g/mol  logS: -1.374  SlogP: 1.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478134  Sterimol/B1: 2.89032  Sterimol/B2: 3.04332  Sterimol/B3: 3.18134
  Sterimol/B4: 4.12199  Sterimol/L: 14.7274 
 
 Surface and Volume Properties
  Accessible surface: 409.733  Positive charged surface: 297.701  Negative charged surface: 112.031  Volume: 186.375
  Hydrophobic surface: 252.98  Hydrophilic surface: 156.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs03135400
PUBCHEM-ZINC04566943