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ASINEX-ZINC05018661

 MMsINC code: MMs00437386
Type: Neutral
Formula: C17H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(COC)C)c(OC)cc1
InChI:   InChI=1/C17H25ClN2O5S/c1-12(11-24-2)19-17(21)13-5-4-8-20(10-13)26(22,23)16-9-14(18)6-7-15(16)25-3/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,19,21)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.915 g/mol  logS: -3.03439  SlogP: 1.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205915  Sterimol/B1: 4.0574  Sterimol/B2: 4.99173  Sterimol/B3: 5.67218
  Sterimol/B4: 6.6575  Sterimol/L: 15.0019 
 
 Surface and Volume Properties
  Accessible surface: 637.925  Positive charged surface: 425.66  Negative charged surface: 212.265  Volume: 359.875
  Hydrophobic surface: 528.609  Hydrophilic surface: 109.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.