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ENAMINE-ZINC03405859

 MMsINC code: MMs01422706
Type: Neutral
Formula: C18H16ClNO4S
SMILES:   Clc1ccc(SCC(OCC(=O)Nc2ccc(cc2)C(=O)C)=O)cc1
InChI:   InChI=1/C18H16ClNO4S/c1-12(21)13-2-6-15(7-3-13)20-17(22)10-24-18(23)11-25-16-8-4-14(19)5-9-16/h2-9H,10-11H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.848 g/mol  logS: -5.85744  SlogP: 3.8166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00960154  Sterimol/B1: 2.53972  Sterimol/B2: 3.32243  Sterimol/B3: 3.74937
  Sterimol/B4: 5.19932  Sterimol/L: 22.549 
 
 Surface and Volume Properties
  Accessible surface: 649.635  Positive charged surface: 323.888  Negative charged surface: 325.748  Volume: 332.5
  Hydrophobic surface: 482.949  Hydrophilic surface: 166.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.