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ASINEX-ZINC06680007

 MMsINC code: MMs00443928
Type: Neutral
Formula: C9H12N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)NCC(O)=O)cc1C(=O)NC
InChI:   InChI=1/C9H12N2O5S2/c1-5-7(3-6(17-5)9(14)10-2)18(15,16)11-4-8(12)13/h3,11H,4H2,1-2H3,(H,10,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=10.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.336 g/mol  logS: -1.48489  SlogP: -0.22098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104151  Sterimol/B1: 2.41157  Sterimol/B2: 2.53103  Sterimol/B3: 5.26051
  Sterimol/B4: 7.13389  Sterimol/L: 14.4722 
 
 Surface and Volume Properties
  Accessible surface: 479.261  Positive charged surface: 264.651  Negative charged surface: 214.61  Volume: 231.875
  Hydrophobic surface: 244.827  Hydrophilic surface: 234.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00443929
ASINEX-ZINC06680007