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ASINEX-ZINC01238070

 MMsINC code: MMs00233804
Type: Neutral
Formula: C19H26N4O6S2
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)-c1nc(on1)C1CCN(S(=O)(=O)C)CC1
InChI:   InChI=1/C19H26N4O6S2/c1-30(24,25)23-10-8-15(9-11-23)19-21-18(22-29-19)14-4-6-17(7-5-14)31(26,27)20-13-16-3-2-12-28-16/h4-7,15-16,20H,2-3,8-13H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.571 g/mol  logS: -4.06274  SlogP: 1.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03412  Sterimol/B1: 2.23803  Sterimol/B2: 4.96899  Sterimol/B3: 5.38826
  Sterimol/B4: 5.57858  Sterimol/L: 22.3142 
 
 Surface and Volume Properties
  Accessible surface: 733.725  Positive charged surface: 452.181  Negative charged surface: 281.544  Volume: 401.125
  Hydrophobic surface: 529.453  Hydrophilic surface: 204.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.