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ENAMINE-ZINC06083790

 MMsINC code: MMs01653836
Type: Neutral
Formula: C19H28N4O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(nc1)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C19H28N4O2S/c1-5-23(6-2)26(24,25)17-12-13-19(20-14-17)21-15-18(22(3)4)16-10-8-7-9-11-16/h7-14,18H,5-6,15H2,1-4H3,(H,20,21)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.525 g/mol  logS: -2.46823  SlogP: 2.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711692  Sterimol/B1: 2.63104  Sterimol/B2: 2.97887  Sterimol/B3: 5.43781
  Sterimol/B4: 6.43696  Sterimol/L: 17.9638 
 
 Surface and Volume Properties
  Accessible surface: 649.996  Positive charged surface: 448.428  Negative charged surface: 201.568  Volume: 371.25
  Hydrophobic surface: 512.07  Hydrophilic surface: 137.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01653837
ENAMINE-ZINC06083790