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ENAMINE-ZINC05118682

 MMsINC code: MMs01588706
Type: Neutral
Formula: C18H19N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N(C)c2ccccc2)ccc1)c1nncn1C
InChI:   InChI=1/C18H19N5O3S2/c1-22-13-19-21-18(22)27-12-17(24)20-14-7-6-10-16(11-14)28(25,26)23(2)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -5.23438  SlogP: 2.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389407  Sterimol/B1: 3.57043  Sterimol/B2: 3.99512  Sterimol/B3: 4.72044
  Sterimol/B4: 6.0883  Sterimol/L: 20.7796 
 
 Surface and Volume Properties
  Accessible surface: 671.866  Positive charged surface: 418.893  Negative charged surface: 252.973  Volume: 366.25
  Hydrophobic surface: 500.895  Hydrophilic surface: 170.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.