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CHEMSTAR-ZINC04526194

 MMsINC code: MMs01115535
Type: Neutral
Formula: C14H13N3O4S
SMILES:   S(Oc1cc(ccc1)\C=N\NC(=O)c1ccncc1)(=O)(=O)C
InChI:   InChI=1/C14H13N3O4S/c1-22(19,20)21-13-4-2-3-11(9-13)10-16-17-14(18)12-5-7-15-8-6-12/h2-10H,1H3,(H,17,18)/b16-10+

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Potential Energy
Epot(MMFF94)=97.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -2.55348  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158789  Sterimol/B1: 2.16471  Sterimol/B2: 2.43451  Sterimol/B3: 3.45471
  Sterimol/B4: 7.38789  Sterimol/L: 18.0708 
 
 Surface and Volume Properties
  Accessible surface: 546.04  Positive charged surface: 311.686  Negative charged surface: 234.354  Volume: 275.5
  Hydrophobic surface: 371.417  Hydrophilic surface: 174.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.