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CHEMDIV-ZINC02948879

 MMsINC code: MMs00896950
Type: Neutral
Formula: C27H28N4O5S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nc(Nc2cc(OC)c(OC)c(OC)c2)c2c(n1)ccc
c2
InChI:   InChI=1/C27H28N4O5S/c1-5-36-19-12-10-17(11-13-19)28-24(32)16-37-27-30-21-9-7-6-8-20(21)26(31-27)29-18-14-22(33-2)25(35-4)23(15-18)34-3/h6-15H,5,16H2,1-4H3,(H,28,32)(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.61 g/mol  logS: -8.2143  SlogP: 5.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312057  Sterimol/B1: 4.03574  Sterimol/B2: 4.50159  Sterimol/B3: 5.29872
  Sterimol/B4: 10.3915  Sterimol/L: 23.9053 
 
 Surface and Volume Properties
  Accessible surface: 861.942  Positive charged surface: 612.135  Negative charged surface: 244.66  Volume: 482.25
  Hydrophobic surface: 707.14  Hydrophilic surface: 154.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.