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CHEMDIV-ZINC00873893

 MMsINC code: MMs00859063
Type: Neutral
Formula: C7H8N2O3S
SMILES:   s1cc(nc1NC(=O)C)CC(O)=O
InChI:   InChI=1/C7H8N2O3S/c1-4(10)8-7-9-5(3-13-7)2-6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)

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Potential Energy
Epot(MMFF94)=21.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -1.24949  SlogP: 0.72857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342797  Sterimol/B1: 2.71649  Sterimol/B2: 2.96744  Sterimol/B3: 3.06109
  Sterimol/B4: 4.82072  Sterimol/L: 12.8101 
 
 Surface and Volume Properties
  Accessible surface: 383.753  Positive charged surface: 220.825  Negative charged surface: 162.928  Volume: 165.625
  Hydrophobic surface: 208.59  Hydrophilic surface: 175.163
 
 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


MMs00859064
CHEMDIV-ZINC00873893