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PUBCHEM-ZINC04762267

 MMsINC code: MMs03167668
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.261 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: 0.0849374  Sterimol/B1: 2.11995  Sterimol/B2: 4.57275  Sterimol/B3: 4.76559
  Sterimol/B4: 14.2295  Sterimol/L: 20.0106 
 
 Surface and Volume Properties
  Accessible surface: 880.284  Positive charged surface: 560.662  Negative charged surface: 319.622  Volume: 495
  Hydrophobic surface: 669.422  Hydrophilic surface: 210.862
 
 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.