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ASINEX-ZINC04436995

 MMsINC code: MMs00336128
Type: Neutral
Formula: C13H19N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C13H19N3OS/c1-9-7-10(2)15-13(14-9)18-8-12(17)16-11-5-3-4-6-11/h7,11H,3-6,8H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=24.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.381 g/mol  logS: -3.66615  SlogP: 2.24434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317011  Sterimol/B1: 1.969  Sterimol/B2: 3.07678  Sterimol/B3: 3.70836
  Sterimol/B4: 6.81753  Sterimol/L: 16.764 
 
 Surface and Volume Properties
  Accessible surface: 534.622  Positive charged surface: 367.168  Negative charged surface: 167.454  Volume: 263.125
  Hydrophobic surface: 432.935  Hydrophilic surface: 101.687
 
 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.