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PUBCHEM-ZINC01550080

 MMsINC code: MMs02814220
Type: Neutral
Formula: C16H14N6O3S
SMILES:   S(Oc1ccc(cc1)CN(n1cnnc1)c1ccc(cc1)C#N)(=O)(=O)N
InChI:   InChI=1/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)

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Potential Energy
Epot(MMFF94)=68.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.393 g/mol  logS: -3.95234  SlogP: 1.46838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108516  Sterimol/B1: 3.51147  Sterimol/B2: 3.93634  Sterimol/B3: 4.58492
  Sterimol/B4: 7.87918  Sterimol/L: 15.667 
 
 Surface and Volume Properties
  Accessible surface: 583.832  Positive charged surface: 299.575  Negative charged surface: 284.257  Volume: 316.25
  Hydrophobic surface: 298.779  Hydrophilic surface: 285.053
 
 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.