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CHEMBLOCK-ZINC04727360

 MMsINC code: MMs00574395
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1ccc(-n2nc(cc2)C)cc1)c1ccc(cc1)C1CC(=O)NC1
InChI:   InChI=1/C20H20N4O3S/c1-14-10-11-24(22-14)18-6-4-17(5-7-18)23-28(26,27)19-8-2-15(3-9-19)16-12-20(25)21-13-16/h2-11,16,23H,12-13H2,1H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -3.62694  SlogP: 2.58502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920751  Sterimol/B1: 2.42391  Sterimol/B2: 3.49308  Sterimol/B3: 4.38427
  Sterimol/B4: 9.44497  Sterimol/L: 17.9257 
 
 Surface and Volume Properties
  Accessible surface: 651.154  Positive charged surface: 368.765  Negative charged surface: 282.389  Volume: 357.375
  Hydrophobic surface: 455.727  Hydrophilic surface: 195.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.