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NCID-ZINC05809547

 MMsINC code: MMs02499343
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(CCC(OC)=O)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C17H17N3O3S/c1-23-16(21)11-12-24-17(22)18-13-7-9-15(10-8-13)20-19-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,22)/b20-19+

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Potential Energy
Epot(MMFF94)=58.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.8177  SlogP: 4.9302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00959544  Sterimol/B1: 2.5259  Sterimol/B2: 2.8154  Sterimol/B3: 3.20719
  Sterimol/B4: 7.49055  Sterimol/L: 22.3007 
 
 Surface and Volume Properties
  Accessible surface: 641.991  Positive charged surface: 386.094  Negative charged surface: 255.897  Volume: 317.75
  Hydrophobic surface: 516.67  Hydrophilic surface: 125.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.