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PUBCHEM-ZINC04762269

 MMsINC code: MMs03167669
Type: Neutral
Formula: C28H28N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OCC
)cc1
InChI:   InChI=1/C28H28N4O5S/c1-3-36-23-14-12-22(13-15-23)32-26(34)24(31(28(32)38)18-21-7-5-6-16-29-21)17-25(33)30-20-10-8-19(9-11-20)27(35)37-4-2/h5-16,24H,3-4,17-18H2,1-2H3,(H,30,33)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.621 g/mol  logS: -6.85182  SlogP: 4.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889519  Sterimol/B1: 2.18902  Sterimol/B2: 3.38332  Sterimol/B3: 5.48385
  Sterimol/B4: 14.162  Sterimol/L: 20.6762 
 
 Surface and Volume Properties
  Accessible surface: 868.972  Positive charged surface: 559.073  Negative charged surface: 309.899  Volume: 500.875
  Hydrophobic surface: 662.467  Hydrophilic surface: 206.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.