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PUBCHEM-ZINC01114991

 MMsINC code: MMs02772717
Type: Neutral
Formula: C21H16N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C21H16N4O3S/c26-20(19-8-3-6-15-5-1-2-7-18(15)19)24-16-9-11-17(12-10-16)29(27,28)25-21-22-13-4-14-23-21/h1-14H,(H,24,26)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.45 g/mol  logS: -6.39919  SlogP: 3.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290762  Sterimol/B1: 3.13084  Sterimol/B2: 4.03396  Sterimol/B3: 4.16711
  Sterimol/B4: 6.71392  Sterimol/L: 18.6825 
 
 Surface and Volume Properties
  Accessible surface: 634.2  Positive charged surface: 346.439  Negative charged surface: 277.404  Volume: 355.875
  Hydrophobic surface: 492.772  Hydrophilic surface: 141.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.