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NCID-ZINC01707400

 MMsINC code: MMs02335635
Type: Ionized
Formula: C13H22NO4S-
SMILES:   S1C(C)(C)C(NC1(CC(OC(C)(C)C)=O)C)C(=O)[O-]
InChI:   InChI=1/C13H23NO4S/c1-11(2,3)18-8(15)7-13(6)14-9(10(16)17)12(4,5)19-13/h9,14H,7H2,1-6H3,(H,16,17)/p-1/t9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=55.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.388 g/mol  logS: -3.0638  SlogP: 0.6679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098208  Sterimol/B1: 2.36929  Sterimol/B2: 2.7895  Sterimol/B3: 4.04326
  Sterimol/B4: 6.71046  Sterimol/L: 14.3137 
 
 Surface and Volume Properties
  Accessible surface: 504.247  Positive charged surface: 322.332  Negative charged surface: 181.916  Volume: 277.5
  Hydrophobic surface: 300.497  Hydrophilic surface: 203.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02335634
NCID-ZINC01707400