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PUBCHEM-ZINC04762341

 MMsINC code: MMs03167707
Type: Neutral
Formula: C28H28N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1cc(ccc1)C(OCC)=O)c1ccc(OCC
)cc1
InChI:   InChI=1/C28H28N4O5S/c1-3-36-23-13-11-22(12-14-23)32-26(34)24(31(28(32)38)18-21-9-5-6-15-29-21)17-25(33)30-20-10-7-8-19(16-20)27(35)37-4-2/h5-16,24H,3-4,17-18H2,1-2H3,(H,30,33)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.351 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: 0.0627458  Sterimol/B1: 2.21203  Sterimol/B2: 3.9474  Sterimol/B3: 4.76791
  Sterimol/B4: 14.4666  Sterimol/L: 21.571 
 
 Surface and Volume Properties
  Accessible surface: 877.806  Positive charged surface: 560.304  Negative charged surface: 317.501  Volume: 496.25
  Hydrophobic surface: 671.833  Hydrophilic surface: 205.973
 
 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.