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NCID-ZINC05439266

 MMsINC code: MMs02462761
Type: Tautomer
Formula: C36H38N4S2
SMILES:   S(C)c1c2nc3c(cccc3)c(NCCCCCCCCNc3c4c(nc5c3cccc5)c(SC)ccc4)c2
ccc1
InChI:   InChI=1/C36H38N4S2/c1-41-31-21-13-17-27-33(25-15-7-9-19-29(25)39-35(27)31)37-23-11-5-3-4-6-12-24-38-34-26-16-8-10-20-30(26)40-36-28(34)18-14-22-32(36)42-2/h7-10,13-22H,3-6,11-12,23-24H2,1-2H3,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 590.86 g/mol  logS: -11.5229  SlogP: 10.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145743  Sterimol/B1: 2.22907  Sterimol/B2: 4.1325  Sterimol/B3: 4.36974
  Sterimol/B4: 9.608  Sterimol/L: 28.5447 
 
 Surface and Volume Properties
  Accessible surface: 1004.59  Positive charged surface: 608.823  Negative charged surface: 377.462  Volume: 591.625
  Hydrophobic surface: 849.531  Hydrophilic surface: 155.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02462760
NCID-ZINC05439266