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ENAMINE-ZINC02616991

 MMsINC code: MMs01253039
Type: Ionized
Formula: C17H25ClN3O4S+
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C17H24ClN3O4S/c18-14-3-5-15(6-4-14)26(23,24)21-8-1-2-16(21)17(22)19-7-9-20-10-12-25-13-11-20/h3-6,16H,1-2,7-13H2,(H,19,22)/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.923 g/mol  logS: -2.92266  SlogP: -0.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857091  Sterimol/B1: 2.97607  Sterimol/B2: 3.50632  Sterimol/B3: 5.07142
  Sterimol/B4: 6.86709  Sterimol/L: 18.1704 
 
 Surface and Volume Properties
  Accessible surface: 638.879  Positive charged surface: 421.567  Negative charged surface: 217.312  Volume: 359.625
  Hydrophobic surface: 520.868  Hydrophilic surface: 118.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01253038
ENAMINE-ZINC02616991