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ENAMINE-ZINC00636326

 MMsINC code: MMs01234639
Type: Neutral
Formula: C20H24ClN4O3S+
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NC(C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H23ClN4O3S/c1-4-25(5-2)29(27,28)18-12-14(10-11-15(18)21)20(26)22-13(3)19-23-16-8-6-7-9-17(16)24-19/h6-13H,4-5H2,1-3H3,(H,22,26)(H,23,24)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.956 g/mol  logS: -5.15552  SlogP: 3.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131523  Sterimol/B1: 2.51969  Sterimol/B2: 4.97779  Sterimol/B3: 5.45782
  Sterimol/B4: 7.78021  Sterimol/L: 17.3362 
 
 Surface and Volume Properties
  Accessible surface: 694.217  Positive charged surface: 412.549  Negative charged surface: 281.667  Volume: 395.5
  Hydrophobic surface: 517.932  Hydrophilic surface: 176.285
 
 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


MMs01234640
ENAMINE-ZINC00636326