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PUBCHEM-ZINC02875089

 MMsINC code: MMs02950184
Type: Neutral
Formula: C9H20O2S
SMILES:   S(CC(O)COCC)CCCC
InChI:   InChI=1/C9H20O2S/c1-3-5-6-12-8-9(10)7-11-4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.323 g/mol  logS: -1.89393  SlogP: 1.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295929  Sterimol/B1: 2.75015  Sterimol/B2: 3.05524  Sterimol/B3: 3.13132
  Sterimol/B4: 3.18508  Sterimol/L: 17.4708 
 
 Surface and Volume Properties
  Accessible surface: 469.77  Positive charged surface: 361.102  Negative charged surface: 108.668  Volume: 208.75
  Hydrophobic surface: 345.568  Hydrophilic surface: 124.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.