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NCID-ZINC04523183

 MMsINC code: MMs02389686
Type: Neutral
Formula: C7H7N5O2S
SMILES:   S(CC(O)=O)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C7H7N5O2S/c8-5-4-6(10-2-9-4)12-7(11-5)15-1-3(13)14/h2H,1H2,(H,13,14)(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=16.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.232 g/mol  logS: -3.12306  SlogP: 0.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00689453  Sterimol/B1: 2.37501  Sterimol/B2: 2.3751  Sterimol/B3: 3.31247
  Sterimol/B4: 4.92145  Sterimol/L: 14.268 
 
 Surface and Volume Properties
  Accessible surface: 403.565  Positive charged surface: 274.982  Negative charged surface: 128.583  Volume: 179.125
  Hydrophobic surface: 111.593  Hydrophilic surface: 291.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02389687
NCID-ZINC04523183