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ASINEX-ZINC00469504

 MMsINC code: MMs00136265
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C(CCC)CCC)cc1
InChI:   InChI=1/C18H23N3O2S/c1-3-5-13(6-4-2)16(22)20-15-9-7-14(8-10-15)17(23)21-18-19-11-12-24-18/h7-13H,3-6H2,1-2H3,(H,20,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=77.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.50011  SlogP: 4.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550938  Sterimol/B1: 2.40985  Sterimol/B2: 3.81508  Sterimol/B3: 4.21658
  Sterimol/B4: 7.21017  Sterimol/L: 20.1976 
 
 Surface and Volume Properties
  Accessible surface: 627.007  Positive charged surface: 395.374  Negative charged surface: 231.633  Volume: 334.125
  Hydrophobic surface: 479.848  Hydrophilic surface: 147.159
 
 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.