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ASINEX-ZINC00802554

 MMsINC code: MMs00170875
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccncc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H21N3O5S/c1-20(12-17(21)19-11-13-6-8-18-9-7-13)26(22,23)14-4-5-15(24-2)16(10-14)25-3/h4-10H,11-12H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -2.08153  SlogP: 1.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045396  Sterimol/B1: 2.23807  Sterimol/B2: 3.08797  Sterimol/B3: 4.67231
  Sterimol/B4: 8.18939  Sterimol/L: 17.9579 
 
 Surface and Volume Properties
  Accessible surface: 642.664  Positive charged surface: 479.901  Negative charged surface: 162.763  Volume: 344.5
  Hydrophobic surface: 510.017  Hydrophilic surface: 132.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.