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ENAMINE-ZINC06606014

 MMsINC code: MMs01684911
Type: Neutral
Formula: C17H17N5OS
SMILES:   S(CC(=O)Nc1ccccc1Cc1ccccc1)c1nc([nH]n1)N
InChI:   InChI=1/C17H17N5OS/c18-16-20-17(22-21-16)24-11-15(23)19-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,23)(H3,18,20,21,22)

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Potential Energy
Epot(MMFF94)=80.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.423 g/mol  logS: -5.7285  SlogP: 2.70847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551164  Sterimol/B1: 2.14236  Sterimol/B2: 2.3397  Sterimol/B3: 4.73183
  Sterimol/B4: 9.35817  Sterimol/L: 16.6128 
 
 Surface and Volume Properties
  Accessible surface: 592.097  Positive charged surface: 345.373  Negative charged surface: 246.724  Volume: 315.625
  Hydrophobic surface: 359.09  Hydrophilic surface: 233.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.