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CHEMDIV-ZINC02321131

 MMsINC code: MMs00873805
Type: Neutral
Formula: C11H11N3O6S2
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)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.356 g/mol  logS: -1.80798  SlogP: 0.2876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143395  Sterimol/B1: 2.47471  Sterimol/B2: 3.43489  Sterimol/B3: 5.38773
  Sterimol/B4: 6.42231  Sterimol/L: 14.8393 
 
 Surface and Volume Properties
  Accessible surface: 497.34  Positive charged surface: 283.745  Negative charged surface: 213.595  Volume: 262.25
  Hydrophobic surface: 167.228  Hydrophilic surface: 330.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00873806
CHEMDIV-ZINC02321131