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ASINEX-ZINC00793086

 MMsINC code: MMs00165651
Type: Neutral
Formula: C16H19N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C16H19N3O2S/c1-10(20)17-16-19-13-8-7-11(9-14(13)22-16)15(21)18-12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3,(H,18,21)(H,17,19,20)

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Potential Energy
Epot(MMFF94)=38.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.49845  SlogP: 3.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023643  Sterimol/B1: 3.00442  Sterimol/B2: 3.28115  Sterimol/B3: 3.35808
  Sterimol/B4: 4.6482  Sterimol/L: 19.4251 
 
 Surface and Volume Properties
  Accessible surface: 566.917  Positive charged surface: 360.487  Negative charged surface: 206.429  Volume: 296.75
  Hydrophobic surface: 450.66  Hydrophilic surface: 116.257
 
 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.