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ENAMINE-ZINC03202192

 MMsINC code: MMs01304690
Type: Ionized
Formula: C21H28N3O4S+
SMILES:   S(=O)(=O)(NC(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-16-8-10-19(11-9-16)29(26,27)23-21(25)22-17(2)20(18-6-4-3-5-7-18)24-12-14-28-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,25)/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -4.38529  SlogP: 1.12332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104544  Sterimol/B1: 4.01268  Sterimol/B2: 4.19886  Sterimol/B3: 4.84292
  Sterimol/B4: 8.34755  Sterimol/L: 17.0037 
 
 Surface and Volume Properties
  Accessible surface: 684.181  Positive charged surface: 445.044  Negative charged surface: 239.137  Volume: 400
  Hydrophobic surface: 540.677  Hydrophilic surface: 143.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01304689
ENAMINE-ZINC03202192