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PUBCHEM-ZINC04762264

 MMsINC code: MMs03167666
Type: Neutral
Formula: C27H26N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OC)
cc1
InChI:   InChI=1/C27H26N4O5S/c1-3-36-26(34)18-7-9-19(10-8-18)29-24(32)16-23-25(33)31(21-11-13-22(35-2)14-12-21)27(37)30(23)17-20-6-4-5-15-28-20/h4-15,23H,3,16-17H2,1-2H3,(H,29,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.594 g/mol  logS: -6.52461  SlogP: 4.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621056  Sterimol/B1: 4.17087  Sterimol/B2: 4.24123  Sterimol/B3: 7.47341
  Sterimol/B4: 8.14865  Sterimol/L: 21.0013 
 
 Surface and Volume Properties
  Accessible surface: 847.078  Positive charged surface: 545.604  Negative charged surface: 301.474  Volume: 479.375
  Hydrophobic surface: 659.936  Hydrophilic surface: 187.142
 
 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.