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ENAMINE-ZINC02638878

 MMsINC code: MMs01267593
Type: Neutral
Formula: C23H25ClN3O3S+
SMILES:   Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1
InChI:   InChI=1/C23H24ClN3O3S/c24-22-8-4-3-7-20(22)16-25-23(28)17-26-11-13-27(14-12-26)31(29,30)21-10-9-18-5-1-2-6-19(18)15-21/h1-10,15H,11-14,16-17H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.99 g/mol  logS: -5.87342  SlogP: 1.9652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860382  Sterimol/B1: 3.28888  Sterimol/B2: 3.47388  Sterimol/B3: 6.56391
  Sterimol/B4: 6.68878  Sterimol/L: 19.0258 
 
 Surface and Volume Properties
  Accessible surface: 720.026  Positive charged surface: 410.723  Negative charged surface: 300.589  Volume: 422.125
  Hydrophobic surface: 590.891  Hydrophilic surface: 129.135
 
 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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Ions/Tautomers related molecules


MMs01267594
ENAMINE-ZINC02638878