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APOLLO-ZINC02388128

 MMsINC code: MMs00052133
Type: Neutral
Formula: C15H12Cl4O3S
SMILES:   Clc1ccc(S(Oc2cc(CC(Cl)(Cl)Cl)c(cc2)C)(=O)=O)cc1
InChI:   InChI=1/C15H12Cl4O3S/c1-10-2-5-13(8-11(10)9-15(17,18)19)22-23(20,21)14-6-3-12(16)4-7-14/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.136 g/mol  logS: -7.13321  SlogP: 5.74869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150881  Sterimol/B1: 2.83695  Sterimol/B2: 4.98642  Sterimol/B3: 5.69108
  Sterimol/B4: 6.08819  Sterimol/L: 12.6375 
 
 Surface and Volume Properties
  Accessible surface: 550.075  Positive charged surface: 162.232  Negative charged surface: 387.843  Volume: 315.875
  Hydrophobic surface: 330.403  Hydrophilic surface: 219.672
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.