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PUBCHEM-ZINC04762325

 MMsINC code: MMs03167697
Type: Neutral
Formula: C28H28N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccc(OCC)cc1)c1ccc(cc1)C(OC
C)=O
InChI:   InChI=1/C28H28N4O5S/c1-3-36-23-14-10-20(11-15-23)30-25(33)17-24-26(34)32(22-12-8-19(9-13-22)27(35)37-4-2)28(38)31(24)18-21-7-5-6-16-29-21/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)=147.999 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: 0.0700689  Sterimol/B1: 3.53881  Sterimol/B2: 4.26554  Sterimol/B3: 5.38724
  Sterimol/B4: 11.9544  Sterimol/L: 22.1305 
 
 Surface and Volume Properties
  Accessible surface: 878.821  Positive charged surface: 560.882  Negative charged surface: 317.939  Volume: 496.875
  Hydrophobic surface: 670.706  Hydrophilic surface: 208.115
 
 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.