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ASINEX-ZINC04937742

 MMsINC code: MMs00406035
Type: Neutral
Formula: C17H20ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)NCc2ccncc2)C)ccc1OCC
InChI:   InChI=1/C17H20ClN3O4S/c1-3-25-16-5-4-14(10-15(16)18)26(23,24)21(2)12-17(22)20-11-13-6-8-19-9-7-13/h4-10H,3,11-12H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.883 g/mol  logS: -3.09265  SlogP: 2.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963026  Sterimol/B1: 2.43289  Sterimol/B2: 3.33574  Sterimol/B3: 4.88319
  Sterimol/B4: 10.7356  Sterimol/L: 15.7643 
 
 Surface and Volume Properties
  Accessible surface: 646.637  Positive charged surface: 418.91  Negative charged surface: 227.726  Volume: 351.125
  Hydrophobic surface: 510.266  Hydrophilic surface: 136.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.