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CHEMDIV-ZINC02321130

 MMsINC code: MMs00873804
Type: Ionized
Formula: C11H9N3O6S2-2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H11N3O6S2/c15-9(16)5-4-7(11(17)18)14-22(19,20)8-3-1-2-6-10(8)13-21-12-6/h1-3,7,14H,4-5H2,(H,15,16)(H,17,18)/p-2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.34 g/mol  logS: -2.32888  SlogP: -2.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150803  Sterimol/B1: 3.34588  Sterimol/B2: 4.06815  Sterimol/B3: 4.60482
  Sterimol/B4: 6.44318  Sterimol/L: 14.1183 
 
 Surface and Volume Properties
  Accessible surface: 486.011  Positive charged surface: 223.447  Negative charged surface: 262.565  Volume: 259.875
  Hydrophobic surface: 162.728  Hydrophilic surface: 323.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs00873803
CHEMDIV-ZINC02321130