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PHARMEK-ZINC01896736

 MMsINC code: MMs02624014
Type: Neutral
Formula: C28H27N5O6S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)c1N)ccc
c3)c1ccccc1
InChI:   InChI=1/C28H27N5O6S/c1-37-21-15-17(16-22(38-2)24(21)39-3)28(34)30-13-14-33-26(29)25(40(35,36)18-9-5-4-6-10-18)23-27(33)32-20-12-8-7-11-19(20)31-23/h4-12,15-16H,13-14,29H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 561.619 g/mol  logS: -6.63471  SlogP: 3.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905957  Sterimol/B1: 2.04152  Sterimol/B2: 7.11161  Sterimol/B3: 7.23527
  Sterimol/B4: 8.6878  Sterimol/L: 21.6138 
 
 Surface and Volume Properties
  Accessible surface: 875.807  Positive charged surface: 578.386  Negative charged surface: 297.42  Volume: 502.25
  Hydrophobic surface: 696.352  Hydrophilic surface: 179.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.