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IFLAB-ZINC05144791

 MMsINC code: MMs02071073
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)-c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C20H22N4O2S2/c25-28(26,20-6-5-15-27-20)23-17-9-7-16(8-10-17)18-11-12-19(22-21-18)24-13-3-1-2-4-14-24/h5-12,15,23H,1-4,13-14H2

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Potential Energy
Epot(MMFF94)=135.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -5.33618  SlogP: 4.3863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551052  Sterimol/B1: 2.47408  Sterimol/B2: 3.09088  Sterimol/B3: 5.01667
  Sterimol/B4: 7.10523  Sterimol/L: 19.0169 
 
 Surface and Volume Properties
  Accessible surface: 652.573  Positive charged surface: 368.445  Negative charged surface: 279.591  Volume: 372.875
  Hydrophobic surface: 517.665  Hydrophilic surface: 134.908
 
 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.