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IFLAB-ZINC02720591

 MMsINC code: MMs02001744
Type: Neutral
Formula: C12H11N3OS
SMILES:   S(C)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C12H11N3OS/c1-15-11(16)10-9(14-12(15)17-2)7-5-3-4-6-8(7)13-10/h3-6,13H,1-2H3

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Potential Energy
Epot(MMFF94)=17.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.306 g/mol  logS: -3.57612  SlogP: 2.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012686  Sterimol/B1: 2.38167  Sterimol/B2: 2.51302  Sterimol/B3: 3.26988
  Sterimol/B4: 6.84589  Sterimol/L: 12.7832 
 
 Surface and Volume Properties
  Accessible surface: 444.342  Positive charged surface: 259.942  Negative charged surface: 178.533  Volume: 222.25
  Hydrophobic surface: 329.464  Hydrophilic surface: 114.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.