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NCID-ZINC01558843

 MMsINC code: MMs02221758
Type: Neutral
Formula: C7H5N5O3S
SMILES:   Sc1nc2c(nc1C(O)=O)N=C(NC2=O)N
InChI:   InChI=1/C7H5N5O3S/c8-7-11-3-1(4(13)12-7)10-5(16)2(9-3)6(14)15/h(H,10,16)(H,14,15)(H3,8,9,11,12,13)

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Potential Energy
Epot(MMFF94)=49.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.215 g/mol  logS: -1.53812  SlogP: -0.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.008459  Sterimol/B1: 2.35785  Sterimol/B2: 2.50491  Sterimol/B3: 3.57565
  Sterimol/B4: 5.05614  Sterimol/L: 11.9959 
 
 Surface and Volume Properties
  Accessible surface: 382.278  Positive charged surface: 215.843  Negative charged surface: 166.435  Volume: 178.75
  Hydrophobic surface: 26.1385  Hydrophilic surface: 356.1395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02221759
NCID-ZINC01558843