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ENAMINE-ZINC06610953

 MMsINC code: MMs01686571
Type: Neutral
Formula: C15H13N3OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C15H13N3OS/c1-10-17-12-6-3-2-5-11(12)15(18-10)20-9-14(19)13-7-4-8-16-13/h2-8,16H,9H2,1H3

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Potential Energy
Epot(MMFF94)=47.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.15476  SlogP: 3.24132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00621277  Sterimol/B1: 2.08746  Sterimol/B2: 2.37562  Sterimol/B3: 2.51213
  Sterimol/B4: 8.15553  Sterimol/L: 16.6185 
 
 Surface and Volume Properties
  Accessible surface: 516.253  Positive charged surface: 276.159  Negative charged surface: 234.783  Volume: 264.375
  Hydrophobic surface: 368.52  Hydrophilic surface: 147.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.