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ENAMINE-ZINC05829971

 MMsINC code: MMs01641870
Type: Ionized
Formula: C18H22N4O4S
SMILES:   S(=O)([O-])(=[NH])c1cc(NC(=O)C[NH+]2CCN(CC2)c2ccccc2O)ccc1
InChI:   InChI=1/C18H22N4O4S/c19-27(25,26)15-5-3-4-14(12-15)20-18(24)13-21-8-10-22(11-9-21)16-6-1-2-7-17(16)23/h1-7,12H,8-11,13H2,(H4,19,20,23,24,25,26)

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Potential Energy
Epot(MMFF94)=113.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -3.22011  SlogP: -0.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641437  Sterimol/B1: 3.09549  Sterimol/B2: 3.64938  Sterimol/B3: 3.73916
  Sterimol/B4: 6.76867  Sterimol/L: 17.8565 
 
 Surface and Volume Properties
  Accessible surface: 640.138  Positive charged surface: 368.175  Negative charged surface: 271.962  Volume: 353.5
  Hydrophobic surface: 434.305  Hydrophilic surface: 205.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01641869
ENAMINE-ZINC05829971