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CHEMBLOCK-ZINC04784283

 MMsINC code: MMs00579755
Type: Neutral
Formula: C12H15ClN2O5S
SMILES:   Clc1cc2N(C)C(Oc2cc1S(=O)(=O)NCCOCC)=O
InChI:   InChI=1/C12H15ClN2O5S/c1-3-19-5-4-14-21(17,18)11-7-10-9(6-8(11)13)15(2)12(16)20-10/h6-7,14H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.78 g/mol  logS: -3.09849  SlogP: 1.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12044  Sterimol/B1: 2.26911  Sterimol/B2: 2.83039  Sterimol/B3: 5.29212
  Sterimol/B4: 7.51047  Sterimol/L: 15.0963 
 
 Surface and Volume Properties
  Accessible surface: 535.544  Positive charged surface: 330.286  Negative charged surface: 205.259  Volume: 270.875
  Hydrophobic surface: 357.828  Hydrophilic surface: 177.716
 
 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.