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PUBCHEM-ZINC04762283

 MMsINC code: MMs03167676
Type: Neutral
Formula: C27H26N4O5S
SMILES:   S=C1N(C(=O)C(N1Cc1ncccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O)c1cc(OC)c
cc1
InChI:   InChI=1/C27H26N4O5S/c1-3-36-26(34)18-10-12-19(13-11-18)29-24(32)16-23-25(33)31(21-8-6-9-22(15-21)35-2)27(37)30(23)17-20-7-4-5-14-28-20/h4-15,23H,3,16-17H2,1-2H3,(H,29,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.418 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: 0.0976619  Sterimol/B1: 3.64025  Sterimol/B2: 5.47087  Sterimol/B3: 6.85391
  Sterimol/B4: 7.90993  Sterimol/L: 19.9906 
 
 Surface and Volume Properties
  Accessible surface: 832.691  Positive charged surface: 538.475  Negative charged surface: 294.217  Volume: 480.375
  Hydrophobic surface: 645.245  Hydrophilic surface: 187.446
 
 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.