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ENAMINE-ZINC03323823

 MMsINC code: MMs01371817
Type: Neutral
Formula: C23H24ClN4O3S+
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(=O)N1CCN(CC1)c1[nH+]cccc1
InChI:   InChI=1/C23H23ClN4O3S/c24-20-10-9-19(16-21(20)32(30,31)26-17-18-6-2-1-3-7-18)23(29)28-14-12-27(13-15-28)22-8-4-5-11-25-22/h1-11,16,26H,12-15,17H2/p+1

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Potential Energy
Epot(MMFF94)=73.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.989 g/mol  logS: -4.66451  SlogP: 2.8614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045267  Sterimol/B1: 2.8737  Sterimol/B2: 3.56696  Sterimol/B3: 5.50083
  Sterimol/B4: 6.52935  Sterimol/L: 22.8635 
 
 Surface and Volume Properties
  Accessible surface: 744.129  Positive charged surface: 440.104  Negative charged surface: 304.025  Volume: 426.5
  Hydrophobic surface: 580.235  Hydrophilic surface: 163.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01371818
ENAMINE-ZINC03323823