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PUBCHEM-ZINC05487908

 MMsINC code: MMs03283692
Type: Neutral
Formula: C34H32N2S2
SMILES:   S(CCCCCCSc1c2cc(ccc2nc2c1cccc2)C)c1c2cc(ccc2nc2c1cccc2)C
InChI:   InChI=1/C34H32N2S2/c1-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)35-31)37-19-9-3-4-10-20-38-34-26-12-6-8-14-30(26)36-32-18-16-24(2)22-28(32)34/h5-8,11-18,21-22H,3-4,9-10,19-20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.776 g/mol  logS: -11.8474  SlogP: 10.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019219  Sterimol/B1: 2.31195  Sterimol/B2: 3.40331  Sterimol/B3: 4.30005
  Sterimol/B4: 11.1255  Sterimol/L: 21.7393 
 
 Surface and Volume Properties
  Accessible surface: 908.96  Positive charged surface: 538.862  Negative charged surface: 353.073  Volume: 529.375
  Hydrophobic surface: 808.458  Hydrophilic surface: 100.502
 
 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.