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ENAMINE-ZINC03447194

 MMsINC code: MMs01448210
Type: Neutral
Formula: C25H26ClN4O3S+
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)NC(C(C)C)c1[nH+]c2c([n
H]1)cccc2
InChI:   InChI=1/C25H25ClN4O3S/c1-16(2)23(24-27-21-11-7-8-12-22(21)28-24)29-25(31)19-15-18(13-14-20(19)26)34(32,33)30(3)17-9-5-4-6-10-17/h4-16,23H,1-3H3,(H,27,28)(H,29,31)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.027 g/mol  logS: -6.7285  SlogP: 4.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120986  Sterimol/B1: 2.46574  Sterimol/B2: 3.50251  Sterimol/B3: 8.02938
  Sterimol/B4: 8.8836  Sterimol/L: 19.5074 
 
 Surface and Volume Properties
  Accessible surface: 784.716  Positive charged surface: 431.373  Negative charged surface: 353.342  Volume: 460.75
  Hydrophobic surface: 636.198  Hydrophilic surface: 148.518
 
 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: 0
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Ions/Tautomers related molecules


MMs01448211
ENAMINE-ZINC03447194