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ENAMINE-ZINC06657529

 MMsINC code: MMs01694708
Type: Neutral
Formula: C16H15N3OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nccn1Cc1ccccc1
InChI:   InChI=1/C16H15N3OS/c20-15(14-7-4-8-17-14)12-21-16-18-9-10-19(16)11-13-5-2-1-3-6-13/h1-10,17H,11-12H2

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Potential Energy
Epot(MMFF94)=51.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -3.96954  SlogP: 3.5009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554705  Sterimol/B1: 2.10533  Sterimol/B2: 2.59308  Sterimol/B3: 4.76084
  Sterimol/B4: 8.01296  Sterimol/L: 16.3579 
 
 Surface and Volume Properties
  Accessible surface: 548.38  Positive charged surface: 318.333  Negative charged surface: 230.047  Volume: 284.75
  Hydrophobic surface: 402.826  Hydrophilic surface: 145.554
 
 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.