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PUBCHEM-ZINC06094869

 MMsINC code: MMs03540954
Type: Neutral
Formula: C22H18N4O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1)-c1ccncc1
InChI:   InChI=1/C22H18N4O3S2/c1-26(18-7-3-2-4-8-18)31(28,29)19-9-5-6-17(14-19)21(27)25-22-24-20(15-30-22)16-10-12-23-13-11-16/h2-15H,1H3,(H,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.543 g/mol  logS: -5.7007  SlogP: 4.2825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326534  Sterimol/B1: 2.23769  Sterimol/B2: 3.08304  Sterimol/B3: 4.61185
  Sterimol/B4: 7.1863  Sterimol/L: 21.936 
 
 Surface and Volume Properties
  Accessible surface: 698.065  Positive charged surface: 388.244  Negative charged surface: 309.82  Volume: 395.875
  Hydrophobic surface: 565.529  Hydrophilic surface: 132.536
 
 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.