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IBS-ZINC06756155

 MMsINC code: MMs01968030
Type: Ionized
Formula: C14H17N2O6S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)NCCO
InChI:   InChI=1/C14H18N2O6S/c1-14(2)5-7-8(6-22-14)23-12(9(7)13(20)21)16-11(19)10(18)15-3-4-17/h17H,3-6H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=48.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.364 g/mol  logS: -2.85927  SlogP: -0.72373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358449  Sterimol/B1: 2.57435  Sterimol/B2: 4.01504  Sterimol/B3: 4.36372
  Sterimol/B4: 4.843  Sterimol/L: 17.5616 
 
 Surface and Volume Properties
  Accessible surface: 545.022  Positive charged surface: 351.944  Negative charged surface: 193.079  Volume: 290.75
  Hydrophobic surface: 302.913  Hydrophilic surface: 242.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01968029
IBS-ZINC06756155