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SIAL-ZINC03123890

 MMsINC code: MMs03915207
Type: Neutral
Formula: C18H19ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)\C(=N\Nc2ccc(OCC)cc2)\C(OCC)=O)cc1
InChI:   InChI=1/C18H19ClN2O5S/c1-3-25-15-9-7-14(8-10-15)20-21-17(18(22)26-4-2)27(23,24)16-11-5-13(19)6-12-16/h5-12,20H,3-4H2,1-2H3/b21-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.878 g/mol  logS: -5.37606  SlogP: 3.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656823  Sterimol/B1: 4.44825  Sterimol/B2: 4.55927  Sterimol/B3: 4.59052
  Sterimol/B4: 8.66001  Sterimol/L: 17.6808 
 
 Surface and Volume Properties
  Accessible surface: 669.639  Positive charged surface: 353.567  Negative charged surface: 316.073  Volume: 355
  Hydrophobic surface: 525.511  Hydrophilic surface: 144.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.