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PUBCHEM-ZINC02521973

 MMsINC code: MMs02893149
Type: Neutral
Formula: C24H16Cl2N2O4S
SMILES:   Clc1c2c(sc1C(Oc1ccccc1\C=N\NC(=O)COc1ccccc1Cl)=O)cccc2
InChI:   InChI=1/C24H16Cl2N2O4S/c25-17-9-3-5-11-19(17)31-14-21(29)28-27-13-15-7-1-4-10-18(15)32-24(30)23-22(26)16-8-2-6-12-20(16)33-23/h1-13H,14H2,(H,28,29)/b27-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.374 g/mol  logS: -8.85096  SlogP: 5.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488163  Sterimol/B1: 3.88204  Sterimol/B2: 3.93942  Sterimol/B3: 4.75586
  Sterimol/B4: 8.93614  Sterimol/L: 18.5257 
 
 Surface and Volume Properties
  Accessible surface: 712.683  Positive charged surface: 356.718  Negative charged surface: 352.232  Volume: 424.25
  Hydrophobic surface: 638.558  Hydrophilic surface: 74.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.