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MAYBRIDGE-ZINC00057231

 MMsINC code: MMs02126690
Type: Ionized
Formula: C9H14NO4S-
SMILES:   S1CC(N(C1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C9H15NO4S/c1-9(2,3)14-8(13)10-5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=20.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -1.81808  SlogP: 0.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140071  Sterimol/B1: 2.14914  Sterimol/B2: 3.91468  Sterimol/B3: 4.73571
  Sterimol/B4: 4.98214  Sterimol/L: 11.6859 
 
 Surface and Volume Properties
  Accessible surface: 424.475  Positive charged surface: 250.84  Negative charged surface: 173.635  Volume: 208.5
  Hydrophobic surface: 228.251  Hydrophilic surface: 196.224
 
 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:


MMs02126689
MAYBRIDGE-ZINC00057231