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PUBCHEM-ZINC04762287

 MMsINC code: MMs03167678
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.37 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: 0.0686083  Sterimol/B1: 4.25916  Sterimol/B2: 4.46641  Sterimol/B3: 7.18131
  Sterimol/B4: 7.72131  Sterimol/L: 21.0802 
 
 Surface and Volume Properties
  Accessible surface: 846.841  Positive charged surface: 546.031  Negative charged surface: 300.81  Volume: 480.5
  Hydrophobic surface: 660.11  Hydrophilic surface: 186.731
 
 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.