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ASINEX-ZINC00088468

 MMsINC code: MMs00072897
Type: Ionized
Formula: C9H8N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H9N3O4S2/c13-8(14)4-5-10-18(15,16)7-3-1-2-6-9(7)12-17-11-6/h1-3,10H,4-5H2,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-7.52484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.312 g/mol  logS: -1.87082  SlogP: -0.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104292  Sterimol/B1: 2.097  Sterimol/B2: 3.9919  Sterimol/B3: 5.10492
  Sterimol/B4: 6.05245  Sterimol/L: 13.3544 
 
 Surface and Volume Properties
  Accessible surface: 451.272  Positive charged surface: 232.009  Negative charged surface: 219.263  Volume: 222.5
  Hydrophobic surface: 169.738  Hydrophilic surface: 281.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00072896
ASINEX-ZINC00088468