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ENAMINE-ZINC03377501

 MMsINC code: MMs01404934
Type: Neutral
Formula: C16H14N4OS
SMILES:   s1cccc1-c1nn(cc1\C=N\NC(=O)C)-c1ccccc1
InChI:   InChI=1/C16H14N4OS/c1-12(21)18-17-10-13-11-20(14-6-3-2-4-7-14)19-16(13)15-8-5-9-22-15/h2-11H,1H3,(H,18,21)/b17-10+

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Potential Energy
Epot(MMFF94)=106.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -3.94925  SlogP: 3.0708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00832061  Sterimol/B1: 2.40329  Sterimol/B2: 2.45369  Sterimol/B3: 3.20891
  Sterimol/B4: 7.95867  Sterimol/L: 17.1607 
 
 Surface and Volume Properties
  Accessible surface: 544.082  Positive charged surface: 300.138  Negative charged surface: 243.944  Volume: 291.375
  Hydrophobic surface: 446.076  Hydrophilic surface: 98.006
 
 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.