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ENAMINE-ZINC05071549

 MMsINC code: MMs01582810
Type: Tautomer
Formula: C18H21N3O3S2
SMILES:   S(CCOc1cc(ccc1)C)c1nc2cc(S(=O)(=O)N)ccc2n1CC
InChI:   InChI=1/C18H21N3O3S2/c1-3-21-17-8-7-15(26(19,22)23)12-16(17)20-18(21)25-10-9-24-14-6-4-5-13(2)11-14/h4-8,11-12H,3,9-10H2,1-2H3,(H2,19,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -6.19419  SlogP: 3.44952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177034  Sterimol/B1: 2.26777  Sterimol/B2: 2.55151  Sterimol/B3: 3.84044
  Sterimol/B4: 9.63332  Sterimol/L: 19.5976 
 
 Surface and Volume Properties
  Accessible surface: 670.042  Positive charged surface: 395.533  Negative charged surface: 274.509  Volume: 356
  Hydrophobic surface: 461.695  Hydrophilic surface: 208.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01582809
ENAMINE-ZINC05071549