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NCID-ZINC04429444

 MMsINC code: MMs02387475
Type: Neutral
Formula: C4H5N3O5S
SMILES:   S(O)(=O)(=O)NC1=CNC(=O)NC1=O
InChI:   InChI=1/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)

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Potential Energy
Epot(MMFF94)=-27.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.166 g/mol  logS: -0.19644  SlogP: -2.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452238  Sterimol/B1: 2.8186  Sterimol/B2: 2.91811  Sterimol/B3: 2.9997
  Sterimol/B4: 5.11323  Sterimol/L: 10.8923 
 
 Surface and Volume Properties
  Accessible surface: 325.47  Positive charged surface: 153.765  Negative charged surface: 171.705  Volume: 137
  Hydrophobic surface: 20.9014  Hydrophilic surface: 304.5686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02387476
NCID-ZINC04429444