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ENAMINE-ZINC02616992

 MMsINC code: MMs01253041
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5181 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: 0.0571302  Sterimol/B1: 3.92368  Sterimol/B2: 4.47481  Sterimol/B3: 5.06706
  Sterimol/B4: 5.2545  Sterimol/L: 18.2907 
 
 Surface and Volume Properties
  Accessible surface: 643.337  Positive charged surface: 415.979  Negative charged surface: 227.358  Volume: 361.75
  Hydrophobic surface: 510.511  Hydrophilic surface: 132.826
 
 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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MMs01253040
ENAMINE-ZINC02616992