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PUBCHEM-ZINC05487250

 MMsINC code: MMs03283494
Type: Neutral
Formula: C31H26N2S2
SMILES:   S(CCCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C31H26N2S2/c1(10-20-34-30-22-12-2-6-16-26(22)32-27-17-7-3-13-23(27)30)11-21-35-31-24-14-4-8-18-28(24)33-29-19-9-5-15-25(29)31/h2-9,12-19H,1,10-11,20-21H2

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Potential Energy
Epot(MMFF94)=127.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.695 g/mol  logS: -10.6978  SlogP: 9.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483941  Sterimol/B1: 2.43783  Sterimol/B2: 3.69955  Sterimol/B3: 3.99073
  Sterimol/B4: 9.63494  Sterimol/L: 19.0326 
 
 Surface and Volume Properties
  Accessible surface: 819.61  Positive charged surface: 455.489  Negative charged surface: 347.491  Volume: 481.5
  Hydrophobic surface: 723.426  Hydrophilic surface: 96.184
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.