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ACROSORGANICS-ZINC00135387

 MMsINC code: MMs00004437
Type: Ionized
Formula: C6H9O3S-
SMILES:   S(C(=O)C)CC(C(=O)[O-])C
InChI:   InChI=1/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=6.00923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -1.31707  SlogP: -0.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792825  Sterimol/B1: 2.32224  Sterimol/B2: 2.56871  Sterimol/B3: 3.31266
  Sterimol/B4: 4.79126  Sterimol/L: 11.5149 
 
 Surface and Volume Properties
  Accessible surface: 342.725  Positive charged surface: 178.491  Negative charged surface: 164.235  Volume: 146.125
  Hydrophobic surface: 175.512  Hydrophilic surface: 167.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00004436
ACROSORGANICS-ZINC00135387