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ENAMINE-ZINC03005081

 MMsINC code: MMs01288902
Type: Neutral
Formula: C12H17ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCCOC)C)cc1
InChI:   InChI=1/C12H17ClN2O4S/c1-15(9-12(16)14-7-8-19-2)20(17,18)11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.797 g/mol  logS: -2.34794  SlogP: 0.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605007  Sterimol/B1: 2.31974  Sterimol/B2: 2.51082  Sterimol/B3: 4.99742
  Sterimol/B4: 7.11419  Sterimol/L: 17.385 
 
 Surface and Volume Properties
  Accessible surface: 554.098  Positive charged surface: 351.249  Negative charged surface: 202.848  Volume: 278.375
  Hydrophobic surface: 454.069  Hydrophilic surface: 100.029
 
 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.