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NCID-ZINC01674860

 MMsINC code: MMs02310276
Type: Neutral
Formula: C4H5N3O4S
SMILES:   S(=O)(=O)(N)C1=CNC(=O)NC1=O
InChI:   InChI=1/C4H5N3O4S/c5-12(10,11)2-1-6-4(9)7-3(2)8/h1H,(H2,5,10,11)(H2,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-38.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.167 g/mol  logS: -0.67569  SlogP: -2.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981459  Sterimol/B1: 2.46885  Sterimol/B2: 2.90888  Sterimol/B3: 3.36056
  Sterimol/B4: 5.11797  Sterimol/L: 10.3953 
 
 Surface and Volume Properties
  Accessible surface: 312.575  Positive charged surface: 149.897  Negative charged surface: 162.677  Volume: 131.25
  Hydrophobic surface: 37.2246  Hydrophilic surface: 275.3504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02310277
NCID-ZINC01674860