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NCID-ZINC01675885

 MMsINC code: MMs02311170
Type: Neutral
Formula: C12H17N3O5S
SMILES:   S(=O)(=O)(NC(CCC(=O)NN)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H17N3O5S/c1-8-2-4-9(5-3-8)21(19,20)15-10(12(17)18)6-7-11(16)14-13/h2-5,10,15H,6-7,13H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.35 g/mol  logS: -2.0348  SlogP: -0.50338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199222  Sterimol/B1: 2.70557  Sterimol/B2: 5.5598  Sterimol/B3: 5.86788
  Sterimol/B4: 6.35594  Sterimol/L: 12.2257 
 
 Surface and Volume Properties
  Accessible surface: 525.22  Positive charged surface: 305.15  Negative charged surface: 220.07  Volume: 270.625
  Hydrophobic surface: 233.581  Hydrophilic surface: 291.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02311171
NCID-ZINC01675885