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IFLAB-ZINC02457100

 MMsINC code: MMs01990231
Type: Ionized
Formula: C10H17N2O7S-
SMILES:   S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)C(=O)CC(=O)[O-]
InChI:   InChI=1/C10H18N2O7S/c13-8(7-20(17,18)19)6-11-1-3-12(4-2-11)9(14)5-10(15)16/h8,13H,1-7H2,(H,15,16)(H,17,18,19)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.319 g/mol  logS: 0.2928  SlogP: -5.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715557  Sterimol/B1: 2.83664  Sterimol/B2: 3.05237  Sterimol/B3: 4.02428
  Sterimol/B4: 4.73787  Sterimol/L: 17.079 
 
 Surface and Volume Properties
  Accessible surface: 494.162  Positive charged surface: 272.421  Negative charged surface: 221.741  Volume: 250.75
  Hydrophobic surface: 217.231  Hydrophilic surface: 276.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  Basic groups: 1
  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: 0
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Parent related molecule:


MMs01990230
IFLAB-ZINC02457100