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MAYBRIDGE-ZINC01035841

 MMsINC code: MMs02151467
Type: Neutral
Formula: C18H14Cl2N2O3S
SMILES:   Clc1ccccc1OCc1nc(C)c(S(=O)(=O)c2ccc(Cl)cc2)cn1
InChI:   InChI=1/C18H14Cl2N2O3S/c1-12-17(26(23,24)14-8-6-13(19)7-9-14)10-21-18(22-12)11-25-16-5-3-2-4-15(16)20/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.293 g/mol  logS: -5.68436  SlogP: 4.77002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759416  Sterimol/B1: 2.3073  Sterimol/B2: 3.76612  Sterimol/B3: 5.73284
  Sterimol/B4: 6.06689  Sterimol/L: 18.9768 
 
 Surface and Volume Properties
  Accessible surface: 626.628  Positive charged surface: 271.357  Negative charged surface: 355.271  Volume: 338.375
  Hydrophobic surface: 534.985  Hydrophilic surface: 91.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.