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IBS-ZINC02337049

 MMsINC code: MMs01836165
Type: Neutral
Formula: C10H9N3O6S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C10H9N3O6S2/c14-8(15)4-6(10(16)17)13-21(18,19)7-3-1-2-5-9(7)12-20-11-5/h1-3,6,13H,4H2,(H,14,15)(H,16,17)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.329 g/mol  logS: -1.60621  SlogP: -0.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109948  Sterimol/B1: 3.02154  Sterimol/B2: 3.98277  Sterimol/B3: 4.32966
  Sterimol/B4: 5.61167  Sterimol/L: 13.4205 
 
 Surface and Volume Properties
  Accessible surface: 450.25  Positive charged surface: 247.188  Negative charged surface: 203.062  Volume: 241.25
  Hydrophobic surface: 148.83  Hydrophilic surface: 301.42
 
 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


MMs01836166
IBS-ZINC02337049