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TIMTEC-ZINC01089558

 MMsINC code: MMs03947123
Type: Neutral
Formula: C28H25N5O2S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(ccc1C)-c1nnc(NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C28H25N5O2S/c1-20-14-15-22(17-26(20)36(34,35)31-19-23-11-7-8-16-29-23)27-24-12-5-6-13-25(24)28(33-32-27)30-18-21-9-3-2-4-10-21/h2-17,31H,18-19H2,1H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.607 g/mol  logS: -6.92937  SlogP: 5.62362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433075  Sterimol/B1: 4.09794  Sterimol/B2: 4.14773  Sterimol/B3: 4.46946
  Sterimol/B4: 8.70217  Sterimol/L: 22.1892 
 
 Surface and Volume Properties
  Accessible surface: 808.731  Positive charged surface: 438.595  Negative charged surface: 356.461  Volume: 465.125
  Hydrophobic surface: 663.041  Hydrophilic surface: 145.69
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.