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PUBCHEM-ZINC05138680

 MMsINC code: MMs03210670
Type: Neutral
Formula: C21H18N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)N)cc1)C
InChI:   InChI=1/C21H18N4O3S/c1-29(27,28)25-14-11-9-13(10-12-14)23-19-15-5-2-3-8-18(15)24-20-16(19)6-4-7-17(20)21(22)26/h2-12,25H,1H3,(H2,22,26)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.53052  SlogP: 3.602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108207  Sterimol/B1: 3.86278  Sterimol/B2: 4.9101  Sterimol/B3: 5.66892
  Sterimol/B4: 6.44618  Sterimol/L: 16.8091 
 
 Surface and Volume Properties
  Accessible surface: 637.217  Positive charged surface: 354.574  Negative charged surface: 276.942  Volume: 361.875
  Hydrophobic surface: 414.597  Hydrophilic surface: 222.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.