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ASINEX-ZINC00644654

 MMsINC code: MMs00144856
Type: Neutral
Formula: C14H19ClN2O5S
SMILES:   Clc1cc(OC)c(S(=O)(=O)N2CCC(CC2)C(=O)N)cc1OC
InChI:   InChI=1/C14H19ClN2O5S/c1-21-11-8-13(12(22-2)7-10(11)15)23(19,20)17-5-3-9(4-6-17)14(16)18/h7-9H,3-6H2,1-2H3,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.834 g/mol  logS: -2.72091  SlogP: 1.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259473  Sterimol/B1: 2.09112  Sterimol/B2: 4.26314  Sterimol/B3: 5.42581
  Sterimol/B4: 7.77863  Sterimol/L: 13.1049 
 
 Surface and Volume Properties
  Accessible surface: 545.287  Positive charged surface: 356.402  Negative charged surface: 188.885  Volume: 304.25
  Hydrophobic surface: 384.191  Hydrophilic surface: 161.096
 
 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.