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PUBCHEM-ZINC04231848

 MMsINC code: MMs03105127
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccc(cc1
)C
InChI:   InChI=1/C23H20N4O3S/c1-16-6-12-20(13-7-16)31(29,30)27-19-10-8-17(9-11-19)23(28)26-25-15-18-14-24-22-5-3-2-4-21(18)22/h2-15,24,27H,1H3,(H,26,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -5.96381  SlogP: 4.04102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465193  Sterimol/B1: 1.969  Sterimol/B2: 2.73445  Sterimol/B3: 4.74108
  Sterimol/B4: 8.71754  Sterimol/L: 19.7257 
 
 Surface and Volume Properties
  Accessible surface: 714.969  Positive charged surface: 386.27  Negative charged surface: 323.486  Volume: 393.75
  Hydrophobic surface: 509.033  Hydrophilic surface: 205.936
 
 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.