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IBS-ZINC02337050

 MMsINC code: MMs01836168
Type: Ionized
Formula: C10H7N3O6S2-2
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)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.313 g/mol  logS: -2.12711  SlogP: -2.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168694  Sterimol/B1: 2.46852  Sterimol/B2: 3.70243  Sterimol/B3: 5.00953
  Sterimol/B4: 6.90442  Sterimol/L: 13.2721 
 
 Surface and Volume Properties
  Accessible surface: 461.116  Positive charged surface: 199.135  Negative charged surface: 261.981  Volume: 241.125
  Hydrophobic surface: 138.561  Hydrophilic surface: 322.555
 
 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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MMs01836167
IBS-ZINC02337050