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ENAMINE-ZINC05829965

 MMsINC code: MMs01641866
Type: Neutral
Formula: C20H26N3O3S+
SMILES:   S(=O)(=O)(N)c1cc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)ccc1
InChI:   InChI=1/C20H25N3O3S/c21-27(25,26)19-8-4-7-18(14-19)22-20(24)15-23-11-9-17(10-12-23)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2,(H,22,24)(H2,21,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -4.45861  SlogP: 0.81007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593671  Sterimol/B1: 2.71272  Sterimol/B2: 3.00993  Sterimol/B3: 5.3197
  Sterimol/B4: 7.19437  Sterimol/L: 20.2955 
 
 Surface and Volume Properties
  Accessible surface: 673.3  Positive charged surface: 421.288  Negative charged surface: 252.012  Volume: 373.625
  Hydrophobic surface: 483.463  Hydrophilic surface: 189.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01641868
ENAMINE-ZINC05829965


MMs01641867
ENAMINE-ZINC05829965