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ENAMINE-ZINC05267922

 MMsINC code: MMs01606021
Type: Neutral
Formula: C21H24N3O3S+
SMILES:   S(=O)(=O)(CCC(=O)NC(C)c1ccc(-n2cc[nH+]c2)cc1)c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O3S/c1-16-3-9-20(10-4-16)28(26,27)14-11-21(25)23-17(2)18-5-7-19(8-6-18)24-13-12-22-15-24/h3-10,12-13,15,17H,11,14H2,1-2H3,(H,23,25)/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -4.44679  SlogP: 2.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444998  Sterimol/B1: 2.83698  Sterimol/B2: 3.48134  Sterimol/B3: 5.28389
  Sterimol/B4: 7.95284  Sterimol/L: 21.1838 
 
 Surface and Volume Properties
  Accessible surface: 710.985  Positive charged surface: 463.64  Negative charged surface: 247.345  Volume: 383.375
  Hydrophobic surface: 480.805  Hydrophilic surface: 230.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01606022
ENAMINE-ZINC05267922