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ENAMINE-ZINC05266933

 MMsINC code: MMs01605538
Type: Tautomer
Formula: C18H24N4O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCCn1ccnc1)c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O3S/c1-15-5-7-16(8-6-15)26(24,25)22-12-2-4-17(22)18(23)20-9-3-11-21-13-10-19-14-21/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3,(H,20,23)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.99165  SlogP: 1.81752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569403  Sterimol/B1: 2.20684  Sterimol/B2: 2.83373  Sterimol/B3: 5.29256
  Sterimol/B4: 8.099  Sterimol/L: 19.6867 
 
 Surface and Volume Properties
  Accessible surface: 657.859  Positive charged surface: 450.321  Negative charged surface: 207.539  Volume: 354.5
  Hydrophobic surface: 542.718  Hydrophilic surface: 115.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01605537
ENAMINE-ZINC05266933