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NCID-ZINC05809545

 MMsINC code: MMs02499341
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CCC(O)=O)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C16H15N3O3S/c20-15(21)10-11-23-16(22)17-12-6-8-14(9-7-12)19-18-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,22)(H,20,21)/b19-18+

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Potential Energy
Epot(MMFF94)=48.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.40537  SlogP: 4.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103959  Sterimol/B1: 2.39169  Sterimol/B2: 3.1465  Sterimol/B3: 3.37173
  Sterimol/B4: 5.42245  Sterimol/L: 21.4951 
 
 Surface and Volume Properties
  Accessible surface: 605.337  Positive charged surface: 329.055  Negative charged surface: 276.282  Volume: 300.875
  Hydrophobic surface: 423.717  Hydrophilic surface: 181.62
 
 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


MMs02499342
NCID-ZINC05809545