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ASINEX-ZINC04160957

 MMsINC code: MMs00312255
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1ccc(NC(=O)c2nccnc2)cc1
InChI:   InChI=1/C18H22N4O3S/c1-2-15-5-3-4-12-22(15)26(24,25)16-8-6-14(7-9-16)21-18(23)17-13-19-10-11-20-17/h6-11,13,15H,2-5,12H2,1H3,(H,21,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -2.1882  SlogP: 2.6821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569949  Sterimol/B1: 2.15057  Sterimol/B2: 3.99047  Sterimol/B3: 4.17558
  Sterimol/B4: 7.56755  Sterimol/L: 18.5851 
 
 Surface and Volume Properties
  Accessible surface: 602.918  Positive charged surface: 420.58  Negative charged surface: 182.338  Volume: 340
  Hydrophobic surface: 457.866  Hydrophilic surface: 145.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.