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NANOSIN-ZINC00711926

 MMsINC code: MMs02193002
Type: Neutral
Formula: C21H19FN4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\c2ccc(F)cc2)cc1
InChI:   InChI=1/C21H19FN4O3S/c1-14-13-15(2)24-21(23-14)26-30(28,29)19-10-8-18(9-11-19)25-20(27)12-5-16-3-6-17(22)7-4-16/h3-13H,1-2H3,(H,25,27)(H,23,24,26)/b12-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -5.94889  SlogP: 3.68524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393467  Sterimol/B1: 2.28841  Sterimol/B2: 3.13719  Sterimol/B3: 5.44436
  Sterimol/B4: 7.82966  Sterimol/L: 20.0966 
 
 Surface and Volume Properties
  Accessible surface: 673.296  Positive charged surface: 349.323  Negative charged surface: 323.973  Volume: 377.625
  Hydrophobic surface: 523.406  Hydrophilic surface: 149.89
 
 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.