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ENAMINE-ZINC03320039

 MMsINC code: MMs01369677
Type: Neutral
Formula: C18H18ClFN2O5S2
SMILES:   Clc1cc(F)ccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C18H18ClFN2O5S2/c19-14-10-13(20)3-4-15(14)21-16(23)11-27-18(24)12-5-7-22(8-6-12)29(25,26)17-2-1-9-28-17/h1-4,9-10,12H,5-8,11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.934 g/mol  logS: -5.00618  SlogP: 3.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855086  Sterimol/B1: 2.53138  Sterimol/B2: 3.67023  Sterimol/B3: 5.13529
  Sterimol/B4: 7.63174  Sterimol/L: 18.8826 
 
 Surface and Volume Properties
  Accessible surface: 680.612  Positive charged surface: 335.235  Negative charged surface: 345.377  Volume: 369.5
  Hydrophobic surface: 548.126  Hydrophilic surface: 132.486
 
 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.