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PUBCHEM-ZINC06634672

 MMsINC code: MMs03831309
Type: Neutral
Formula: C9H20O2S
SMILES:   S(O)(=O)CCC(CC)(CC)CC
InChI:   InChI=1/C9H20O2S/c1-4-9(5-2,6-3)7-8-12(10)11/h4-8H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.323 g/mol  logS: -3.38087  SlogP: 2.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18794  Sterimol/B1: 2.91759  Sterimol/B2: 3.31473  Sterimol/B3: 4.68385
  Sterimol/B4: 5.04526  Sterimol/L: 12.1075 
 
 Surface and Volume Properties
  Accessible surface: 385.98  Positive charged surface: 254.008  Negative charged surface: 131.972  Volume: 198.375
  Hydrophobic surface: 218.129  Hydrophilic surface: 167.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03831310
PUBCHEM-ZINC06634672