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CHEMBRIDGE-ZINC04749778

 MMsINC code: MMs00783388
Type: Neutral
Formula: C8H9N3O3S
SMILES:   s1ccc(C(=O)NC(=O)N)c1NC(=O)C
InChI:   InChI=1/C8H9N3O3S/c1-4(12)10-7-5(2-3-15-7)6(13)11-8(9)14/h2-3H,1H3,(H,10,12)(H3,9,11,13,14)

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Potential Energy
Epot(MMFF94)=11.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -2.03999  SlogP: 0.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737294  Sterimol/B1: 2.37487  Sterimol/B2: 2.37524  Sterimol/B3: 2.72922
  Sterimol/B4: 7.15878  Sterimol/L: 13.0909 
 
 Surface and Volume Properties
  Accessible surface: 408.961  Positive charged surface: 221.936  Negative charged surface: 187.025  Volume: 188.25
  Hydrophobic surface: 214.828  Hydrophilic surface: 194.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.