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CHEMDIV-ZINC04437200

 MMsINC code: MMs00935555
Type: Ionized
Formula: C22H36N3O3S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1C)c1ccc(cc1)C
InChI:   InChI=1/C22H35N3O3S/c1-18-9-11-21(12-10-18)29(27,28)25-16-5-8-20(17-25)22(26)23-13-6-15-24-14-4-3-7-19(24)2/h9-12,19-20H,3-8,13-17H2,1-2H3,(H,23,26)/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.614 g/mol  logS: -3.41042  SlogP: 1.35932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562798  Sterimol/B1: 2.13573  Sterimol/B2: 3.72321  Sterimol/B3: 5.02104
  Sterimol/B4: 9.02108  Sterimol/L: 18.3542 
 
 Surface and Volume Properties
  Accessible surface: 725.685  Positive charged surface: 525.151  Negative charged surface: 200.534  Volume: 425
  Hydrophobic surface: 592.555  Hydrophilic surface: 133.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00935554
CHEMDIV-ZINC04437200