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BACHEM-ZINC02384835

 MMsINC code: MMs00482894
Type: Ionized
Formula: C9H14N2O5S-2
SMILES:   S(CCC(N)C(=O)NC(CC(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/p-2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.7171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.286 g/mol  logS: -1.04262  SlogP: -3.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112515  Sterimol/B1: 3.54353  Sterimol/B2: 3.60119  Sterimol/B3: 4.66291
  Sterimol/B4: 4.78303  Sterimol/L: 14.3399 
 
 Surface and Volume Properties
  Accessible surface: 478.26  Positive charged surface: 246.512  Negative charged surface: 231.749  Volume: 225
  Hydrophobic surface: 193.743  Hydrophilic surface: 284.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs00482893
BACHEM-ZINC02384835