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NCID-ZINC05439266

 MMsINC code: MMs02462760
Type: Neutral
Formula: C36H39N4S2+
SMILES:   S(C)c1c2nc3c(cccc3)c(NCCCCCCCCNc3c4c([nH+]c5c3cccc5)c(SC)ccc
4)c2ccc1
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)/p+1

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Potential Energy
Epot(MMFF94)=155.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 591.868 g/mol  logS: -11.4985  SlogP: 9.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167839  Sterimol/B1: 2.24434  Sterimol/B2: 3.68951  Sterimol/B3: 5.05176
  Sterimol/B4: 9.58171  Sterimol/L: 28.0642 
 
 Surface and Volume Properties
  Accessible surface: 1009.24  Positive charged surface: 625.357  Negative charged surface: 365.477  Volume: 599.375
  Hydrophobic surface: 858.383  Hydrophilic surface: 150.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02462761
NCID-ZINC05439266