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NCID-ZINC01586795

 MMsINC code: MMs02242777
Type: Neutral
Formula: C8H16O2S
SMILES:   S(CCCCC)CCC(O)=O
InChI:   InChI=1/C8H16O2S/c1-2-3-4-6-11-7-5-8(9)10/h2-7H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.90421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -2.0196  SlogP: 2.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027418  Sterimol/B1: 2.37539  Sterimol/B2: 2.37603  Sterimol/B3: 2.81854
  Sterimol/B4: 3.57495  Sterimol/L: 15.9921 
 
 Surface and Volume Properties
  Accessible surface: 420.614  Positive charged surface: 297.325  Negative charged surface: 123.289  Volume: 182.375
  Hydrophobic surface: 266.001  Hydrophilic surface: 154.613
 
 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


MMs02242778
NCID-ZINC01586795