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ENAMINE-ZINC05938367

 MMsINC code: MMs01647409
Type: Neutral
Formula: C16H23ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)N2CCCC2)cc1
InChI:   InChI=1/C16H22ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-11-9-18(10-12-20)13-16(21)19-7-1-2-8-19/h3-6H,1-2,7-13H2/p+1

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Potential Energy
Epot(MMFF94)=67.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.897 g/mol  logS: -2.67403  SlogP: -0.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761867  Sterimol/B1: 2.49583  Sterimol/B2: 4.53839  Sterimol/B3: 4.90568
  Sterimol/B4: 5.10219  Sterimol/L: 18.3158 
 
 Surface and Volume Properties
  Accessible surface: 603.435  Positive charged surface: 385.079  Negative charged surface: 218.357  Volume: 337.125
  Hydrophobic surface: 491.126  Hydrophilic surface: 112.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01647410
ENAMINE-ZINC05938367