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PUBCHEM-ZINC05487928

 MMsINC code: MMs03283701
Type: Neutral
Formula: C33H28Cl2N2S2
SMILES:   Clc1c2nc3c(cccc3)c(SCCCCCCCSc3c4c(nc5c3cccc5)c(Cl)ccc4)c2ccc
1
InChI:   InChI=1/C33H28Cl2N2S2/c34-26-16-10-14-24-30(26)36-28-18-6-4-12-22(28)32(24)38-20-8-2-1-3-9-21-39-33-23-13-5-7-19-29(23)37-31-25(33)15-11-17-27(31)35/h4-7,10-19H,1-3,8-9,20-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.639 g/mol  logS: -12.8833  SlogP: 11.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393028  Sterimol/B1: 2.43754  Sterimol/B2: 3.99188  Sterimol/B3: 4.72004
  Sterimol/B4: 9.64695  Sterimol/L: 23.5871 
 
 Surface and Volume Properties
  Accessible surface: 928.218  Positive charged surface: 475.606  Negative charged surface: 435.983  Volume: 548.5
  Hydrophobic surface: 844.07  Hydrophilic surface: 84.148
 
 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.