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ENAMINE-ZINC04804369

 MMsINC code: MMs01551945
Type: Neutral
Formula: C18H24N4O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1nccn1C
InChI:   InChI=1/C18H24N4O3S2/c1-14-6-7-15(27(24,25)22-9-4-3-5-10-22)12-16(14)20-17(23)13-26-18-19-8-11-21(18)2/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.547 g/mol  logS: -4.33086  SlogP: 2.99312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366728  Sterimol/B1: 2.17406  Sterimol/B2: 2.57205  Sterimol/B3: 5.05929
  Sterimol/B4: 10.1994  Sterimol/L: 18.1542 
 
 Surface and Volume Properties
  Accessible surface: 673.744  Positive charged surface: 467.057  Negative charged surface: 206.687  Volume: 370.75
  Hydrophobic surface: 525.108  Hydrophilic surface: 148.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.