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ASINEX-ZINC04487251

 MMsINC code: MMs00340863
Type: Ionized
Formula: C20H35N2O3S+
SMILES:   S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(C(C)C)c(OC)cc1C
InChI:   InChI=1/C20H34N2O3S/c1-13(2)16-10-18(14(3)9-17(16)25-8)26(23,24)21-15-11-19(4,5)22-20(6,7)12-15/h9-10,13,15,21-22H,11-12H2,1-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.577 g/mol  logS: -4.22839  SlogP: 2.68832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279156  Sterimol/B1: 2.03959  Sterimol/B2: 4.45407  Sterimol/B3: 5.95784
  Sterimol/B4: 9.03757  Sterimol/L: 14.686 
 
 Surface and Volume Properties
  Accessible surface: 620.392  Positive charged surface: 443.593  Negative charged surface: 176.799  Volume: 393.875
  Hydrophobic surface: 448.683  Hydrophilic surface: 171.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00340862
ASINEX-ZINC04487251