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PUBCHEM-ZINC01134251

 MMsINC code: MMs02776695
Type: Neutral
Formula: C27H23N5O3S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)-c1nnc(Nc2ccc(O)cc2)c2c1cccc
2
InChI:   InChI=1/C27H23N5O3S/c1-18-8-9-20(15-25(18)36(34,35)29-17-19-5-4-14-28-16-19)26-23-6-2-3-7-24(23)27(32-31-26)30-21-10-12-22(33)13-11-21/h2-16,29,33H,17H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.579 g/mol  logS: -6.47046  SlogP: 5.19432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469766  Sterimol/B1: 4.1992  Sterimol/B2: 4.23154  Sterimol/B3: 4.41036
  Sterimol/B4: 10.1959  Sterimol/L: 19.0727 
 
 Surface and Volume Properties
  Accessible surface: 776.303  Positive charged surface: 431.582  Negative charged surface: 332.957  Volume: 452.375
  Hydrophobic surface: 587.76  Hydrophilic surface: 188.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.