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CHEMBLOCK-ZINC04753655

 MMsINC code: MMs00577266
Type: Ionized
Formula: C7H13O3S-
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)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=10.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.244 g/mol  logS: -0.97103  SlogP: -0.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178065  Sterimol/B1: 2.09629  Sterimol/B2: 3.1281  Sterimol/B3: 4.34888
  Sterimol/B4: 4.89433  Sterimol/L: 11.9307 
 
 Surface and Volume Properties
  Accessible surface: 367.145  Positive charged surface: 219.304  Negative charged surface: 147.842  Volume: 167.5
  Hydrophobic surface: 195.815  Hydrophilic surface: 171.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00577265
CHEMBLOCK-ZINC04753655