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CHEMDIV-ZINC02321131

 MMsINC code: MMs00873806
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-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3489 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: 0.134754  Sterimol/B1: 2.56559  Sterimol/B2: 3.87959  Sterimol/B3: 4.38504
  Sterimol/B4: 6.65694  Sterimol/L: 14.5378 
 
 Surface and Volume Properties
  Accessible surface: 488.514  Positive charged surface: 226.234  Negative charged surface: 262.28  Volume: 258.75
  Hydrophobic surface: 160.402  Hydrophilic surface: 328.112
 
 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:


MMs00873805
CHEMDIV-ZINC02321131