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IBS-ZINC02337050

 MMsINC code: MMs01836167
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-/m1/s1

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Potential Energy
Epot(MMFF94)=20.9477 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: 0.194917  Sterimol/B1: 2.47971  Sterimol/B2: 3.4622  Sterimol/B3: 5.35609
  Sterimol/B4: 6.45678  Sterimol/L: 13.3652 
 
 Surface and Volume Properties
  Accessible surface: 466.458  Positive charged surface: 265.082  Negative charged surface: 201.377  Volume: 242.625
  Hydrophobic surface: 149.79  Hydrophilic surface: 316.668
 
 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


MMs01836168
IBS-ZINC02337050