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ENAMINE-ZINC06602698

 MMsINC code: MMs01683911
Type: Neutral
Formula: C19H22N3O3S+
SMILES:   S(=O)(=O)(NC1Cc2c(cccc2)C1[NH+]1CC(=O)NCC1)c1ccccc1
InChI:   InChI=1/C19H21N3O3S/c23-18-13-22(11-10-20-18)19-16-9-5-4-6-14(16)12-17(19)21-26(24,25)15-7-2-1-3-8-15/h1-9,17,19,21H,10-13H2,(H,20,23)/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -3.36954  SlogP: -0.25893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150703  Sterimol/B1: 3.24444  Sterimol/B2: 4.94185  Sterimol/B3: 5.02536
  Sterimol/B4: 5.75524  Sterimol/L: 14.9725 
 
 Surface and Volume Properties
  Accessible surface: 545.74  Positive charged surface: 340.685  Negative charged surface: 205.054  Volume: 344.125
  Hydrophobic surface: 413.965  Hydrophilic surface: 131.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01683912
ENAMINE-ZINC06602698