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IFLAB-ZINC05144755

 MMsINC code: MMs02071040
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CCC(CC2)C)cc1
InChI:   InChI=1/C20H22N4O2S2/c1-15-9-11-24(12-10-15)19-8-7-18(21-22-19)16-4-2-5-17(14-16)23-28(25,26)20-6-3-13-27-20/h2-8,13-15,23H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -5.64963  SlogP: 4.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674888  Sterimol/B1: 3.9604  Sterimol/B2: 4.73912  Sterimol/B3: 4.81785
  Sterimol/B4: 6.37087  Sterimol/L: 18.236 
 
 Surface and Volume Properties
  Accessible surface: 659.274  Positive charged surface: 375.177  Negative charged surface: 279.525  Volume: 374.25
  Hydrophobic surface: 507.911  Hydrophilic surface: 151.363
 
 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.