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ASINEX-ZINC04384889

 MMsINC code: MMs00329609
Type: Neutral
Formula: C16H21Cl2NO5S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(OCC)=O)c(Cl)cc1OCC
InChI:   InChI=1/C16H21Cl2NO5S/c1-3-23-14-9-13(18)15(10-12(14)17)25(21,22)19-7-5-11(6-8-19)16(20)24-4-2/h9-11H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.318 g/mol  logS: -4.18885  SlogP: 3.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11293  Sterimol/B1: 2.3872  Sterimol/B2: 4.11862  Sterimol/B3: 4.63804
  Sterimol/B4: 9.336  Sterimol/L: 15.9793 
 
 Surface and Volume Properties
  Accessible surface: 624.747  Positive charged surface: 370.122  Negative charged surface: 254.624  Volume: 346.375
  Hydrophobic surface: 488.568  Hydrophilic surface: 136.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.