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PUBCHEM-ZINC04257387

 MMsINC code: MMs03107692
Type: Neutral
Formula: C21H20N6O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2NCc2ncc(nc2)C)cc1)C
InChI:   InChI=1/C21H20N6O2S/c1-14-10-23-18(11-22-14)12-24-21-19-9-16(6-7-20(19)25-13-26-21)15-4-3-5-17(8-15)27-30(2,28)29/h3-11,13,27H,12H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.497 g/mol  logS: -4.22443  SlogP: 3.64522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415811  Sterimol/B1: 2.1689  Sterimol/B2: 3.34448  Sterimol/B3: 3.87432
  Sterimol/B4: 11.1888  Sterimol/L: 18.3116 
 
 Surface and Volume Properties
  Accessible surface: 688.146  Positive charged surface: 425.245  Negative charged surface: 247.661  Volume: 383.375
  Hydrophobic surface: 493.729  Hydrophilic surface: 194.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.