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PUBCHEM-ZINC06024840

 MMsINC code: MMs03499862
Type: Neutral
Formula: C13H11N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccccc2C(OC)=O)=C(O)N1
InChI:   InChI=1/C13H11N3O4S/c1-20-12(19)7-4-2-3-5-9(7)14-6-8-10(17)15-13(21)16-11(8)18/h2-6H,1H3,(H3,15,16,17,18,21)/b14-6+

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Potential Energy
Epot(MMFF94)=38.0519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -3.9538  SlogP: 0.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585014  Sterimol/B1: 1.969  Sterimol/B2: 2.72581  Sterimol/B3: 3.80625
  Sterimol/B4: 8.89022  Sterimol/L: 14.7689 
 
 Surface and Volume Properties
  Accessible surface: 514.444  Positive charged surface: 317.367  Negative charged surface: 197.077  Volume: 258.5
  Hydrophobic surface: 271.942  Hydrophilic surface: 242.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.