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COMGENEX-ZINC06669150

 MMsINC code: MMs01177363
Type: Neutral
Formula: C22H34N3O3S+
SMILES:   S(=O)(=O)(N(Cc1n(ccc1)C)CCC[NH+]1CCOCC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C22H33N3O3S/c1-18-15-19(2)22(20(3)16-18)29(26,27)25(17-21-7-5-8-23(21)4)10-6-9-24-11-13-28-14-12-24/h5,7-8,15-16H,6,9-14,17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.598 g/mol  logS: -2.7181  SlogP: 2.07206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272082  Sterimol/B1: 3.2303  Sterimol/B2: 3.63637  Sterimol/B3: 6.02001
  Sterimol/B4: 7.25911  Sterimol/L: 14.7071 
 
 Surface and Volume Properties
  Accessible surface: 640.935  Positive charged surface: 445.084  Negative charged surface: 195.851  Volume: 423.625
  Hydrophobic surface: 543.32  Hydrophilic surface: 97.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01177364
COMGENEX-ZINC06669150