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PUBCHEM-ZINC05487259

 MMsINC code: MMs03283500
Type: Neutral
Formula: C38H40N2S2
SMILES:   S(CCCCCCCCCCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C38H40N2S2/c1(3-5-7-17-27-41-37-29-19-9-13-23-33(29)39-34-24-14-10-20-30(34)37)2-4-6-8-18-28-42-38-31-21-11-15-25-35(31)40-36-26-16-12-22-32(36)38/h9-16,19-26H,1-8,17-18,27-28H2

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Potential Energy
Epot(MMFF94)=127.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.884 g/mol  logS: -13.9909  SlogP: 11.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129793  Sterimol/B1: 2.43787  Sterimol/B2: 3.71107  Sterimol/B3: 4.25409
  Sterimol/B4: 9.63324  Sterimol/L: 28.5001 
 
 Surface and Volume Properties
  Accessible surface: 1039.6  Positive charged surface: 644.216  Negative charged surface: 378.908  Volume: 601.5
  Hydrophobic surface: 945.42  Hydrophilic surface: 94.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.