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PUBCHEM-ZINC05487255

 MMsINC code: MMs03283498
Type: Neutral
Formula: C35H34N2S2
SMILES:   S(CCCCCCCCCSc1c2c(nc3c1cccc3)cccc2)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C35H34N2S2/c1(2-4-14-24-38-34-26-16-6-10-20-30(26)36-31-21-11-7-17-27(31)34)3-5-15-25-39-35-28-18-8-12-22-32(28)37-33-23-13-9-19-29(33)35/h6-13,16-23H,1-5,14-15,24-25H2

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Potential Energy
Epot(MMFF94)=127.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.803 g/mol  logS: -12.4452  SlogP: 10.7045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302673  Sterimol/B1: 2.43788  Sterimol/B2: 3.69994  Sterimol/B3: 3.99105
  Sterimol/B4: 9.63395  Sterimol/L: 24.0292 
 
 Surface and Volume Properties
  Accessible surface: 944.966  Positive charged surface: 564.536  Negative charged surface: 363.801  Volume: 551.625
  Hydrophobic surface: 848.782  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: 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.