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ENAMINE-ZINC03599214

 MMsINC code: MMs01520780
Type: Neutral
Formula: C17H15N5OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C17H15N5OS/c1-11-6-8-12(9-7-11)18-15(23)10-24-17-21-20-16-19-13-4-2-3-5-14(13)22(16)17/h2-9H,10H2,1H3,(H,18,23)(H,19,20)

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Potential Energy
Epot(MMFF94)=108.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -6.3713  SlogP: 3.36352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971422  Sterimol/B1: 2.69453  Sterimol/B2: 2.69924  Sterimol/B3: 3.65466
  Sterimol/B4: 6.2244  Sterimol/L: 19.2412 
 
 Surface and Volume Properties
  Accessible surface: 595.323  Positive charged surface: 333.427  Negative charged surface: 261.896  Volume: 310.125
  Hydrophobic surface: 423.103  Hydrophilic surface: 172.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.