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KEYORGANICS-ZINC04050149

 MMsINC code: MMs02118575
Type: Ionized
Formula: C14H24NO6S-
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(=O)[O-])CC(OC(C)(C)C)=O
InChI:   InChI=1/C14H25NO6S/c1-13(2,3)20-10(16)8-22-7-9(11(17)18)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,17,18)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.413 g/mol  logS: -3.45953  SlogP: 0.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0652641  Sterimol/B1: 2.2173  Sterimol/B2: 4.3109  Sterimol/B3: 5.01372
  Sterimol/B4: 7.59742  Sterimol/L: 16.2836 
 
 Surface and Volume Properties
  Accessible surface: 623.52  Positive charged surface: 407.047  Negative charged surface: 216.473  Volume: 317
  Hydrophobic surface: 362.134  Hydrophilic surface: 261.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02118574
KEYORGANICS-ZINC04050149