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IFLAB-ZINC05241981

 MMsINC code: MMs02081484
Type: Neutral
Formula: C17H16N6O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)C)c1nnc(n1N)-c1ccncc1
InChI:   InChI=1/C17H16N6O2S/c1-11(24)13-3-2-4-14(9-13)20-15(25)10-26-17-22-21-16(23(17)18)12-5-7-19-8-6-12/h2-9H,10,18H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=104.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.421 g/mol  logS: -5.32267  SlogP: 1.9873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146029  Sterimol/B1: 2.42455  Sterimol/B2: 2.55366  Sterimol/B3: 3.42188
  Sterimol/B4: 6.68814  Sterimol/L: 20.2261 
 
 Surface and Volume Properties
  Accessible surface: 628.807  Positive charged surface: 375.14  Negative charged surface: 253.667  Volume: 329.125
  Hydrophobic surface: 404.301  Hydrophilic surface: 224.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.