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PUBCHEM-ZINC02059447

 MMsINC code: MMs02867537
Type: Neutral
Formula: C23H14Cl2N2OS2
SMILES:   Clc1cc(Cl)ccc1COc1ccccc1\C=C/1\Sc2n(c3c(n2)cccc3)C\1=S
InChI:   InChI=1/C23H14Cl2N2OS2/c24-16-10-9-15(17(25)12-16)13-28-20-8-4-1-5-14(20)11-21-22(29)27-19-7-3-2-6-18(19)26-23(27)30-21/h1-12H,13H2/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.416 g/mol  logS: -10.1416  SlogP: 7.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711428  Sterimol/B1: 2.55412  Sterimol/B2: 3.92041  Sterimol/B3: 4.69013
  Sterimol/B4: 10.1001  Sterimol/L: 18.405 
 
 Surface and Volume Properties
  Accessible surface: 684.324  Positive charged surface: 270.724  Negative charged surface: 413.6  Volume: 398.125
  Hydrophobic surface: 602.946  Hydrophilic surface: 81.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.