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CHEMBLOCK-ZINC04753657

 MMsINC code: MMs00577267
Type: Neutral
Formula: C7H14O3S
SMILES:   S(=O)(C(C)(C)C)CCC(O)=O
InChI:   InChI=1/C7H14O3S/c1-7(2,3)11(10)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.252 g/mol  logS: -0.71058  SlogP: 1.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136658  Sterimol/B1: 2.06658  Sterimol/B2: 2.56414  Sterimol/B3: 4.20989
  Sterimol/B4: 5.298  Sterimol/L: 12.216 
 
 Surface and Volume Properties
  Accessible surface: 371.921  Positive charged surface: 236.512  Negative charged surface: 135.409  Volume: 167.5
  Hydrophobic surface: 190.953  Hydrophilic surface: 180.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00577268
CHEMBLOCK-ZINC04753657