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PUBCHEM-ZINC02813141

 MMsINC code: MMs02931785
Type: Neutral
Formula: C18H19Cl3N2O4S
SMILES:   Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCCOC
InChI:   InChI=1/C18H19Cl3N2O4S/c1-27-9-8-22-18(24)12-23(11-13-2-3-15(20)10-17(13)21)28(25,26)16-6-4-14(19)5-7-16/h2-7,10H,8-9,11-12H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.785 g/mol  logS: -5.58442  SlogP: 3.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121391  Sterimol/B1: 4.0153  Sterimol/B2: 4.72934  Sterimol/B3: 4.85372
  Sterimol/B4: 11.614  Sterimol/L: 15.8988 
 
 Surface and Volume Properties
  Accessible surface: 689.287  Positive charged surface: 339.302  Negative charged surface: 349.984  Volume: 387.375
  Hydrophobic surface: 603.742  Hydrophilic surface: 85.545
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.