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NCID-ZINC01641148

 MMsINC code: MMs02283163
Type: Neutral
Formula: C5H12O2S
SMILES:   S(CCCO)CCO
InChI:   InChI=1/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.215 g/mol  logS: -0.37911  SlogP: 0.0943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415501  Sterimol/B1: 2.37522  Sterimol/B2: 2.37549  Sterimol/B3: 2.37862
  Sterimol/B4: 3.11055  Sterimol/L: 13.2373 
 
 Surface and Volume Properties
  Accessible surface: 343.275  Positive charged surface: 266.005  Negative charged surface: 77.2702  Volume: 135.375
  Hydrophobic surface: 204.71  Hydrophilic surface: 138.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.