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ACROSORGANICS-ZINC04271681

 MMsINC code: MMs00017730
Type: Neutral
Formula: C6H14OS
SMILES:   SC(CCC)CCO
InChI:   InChI=1/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.62243  SlogP: 1.4673  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0998985  Sterimol/B1: 2.70984  Sterimol/B2: 2.80367  Sterimol/B3: 3.13815
  Sterimol/B4: 4.45335  Sterimol/L: 11.8909 
 
 Surface and Volume Properties
  Accessible surface: 341.891  Positive charged surface: 245.047  Negative charged surface: 96.8439  Volume: 144.375
  Hydrophobic surface: 225.019  Hydrophilic surface: 116.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.