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CHEMBLOCK-ZINC04413698

 MMsINC code: MMs00550905
Type: Ionized
Formula: C12H10N3O5S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C12H11N3O5S/c16-7-2-1-6(3-8(7)17)5-13-15-12-14-11(20)9(21-12)4-10(18)19/h1-3,5,9,16-17H,4H2,(H,18,19)(H,14,15,20)/p-1/b13-5+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=9.39683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -2.86332  SlogP: -0.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201876  Sterimol/B1: 2.91125  Sterimol/B2: 3.18395  Sterimol/B3: 3.48608
  Sterimol/B4: 4.76287  Sterimol/L: 17.147 
 
 Surface and Volume Properties
  Accessible surface: 506.289  Positive charged surface: 250.053  Negative charged surface: 256.236  Volume: 249.625
  Hydrophobic surface: 180.989  Hydrophilic surface: 325.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs00550904
CHEMBLOCK-ZINC04413698