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PUBCHEM-ZINC00967386

 MMsINC code: MMs02746018
Type: Neutral
Formula: C7H14O2S
SMILES:   S(C(CCC)C(O)=O)CC
InChI:   InChI=1/C7H14O2S/c1-3-5-6(7(8)9)10-4-2/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=13.8164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -1.94967  SlogP: 1.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981142  Sterimol/B1: 2.67258  Sterimol/B2: 2.85114  Sterimol/B3: 3.22016
  Sterimol/B4: 5.81471  Sterimol/L: 11.6482 
 
 Surface and Volume Properties
  Accessible surface: 375.526  Positive charged surface: 254.942  Negative charged surface: 120.584  Volume: 163.5
  Hydrophobic surface: 222.683  Hydrophilic surface: 152.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02746019
PUBCHEM-ZINC00967386