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ASINEX-ZINC00853014

 MMsINC code: MMs00193383
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(c1ccc(OCC(=O)N(C)C)cc1)c1ccc(OCC(=O)N(C)C)cc1
InChI:   InChI=1/C20H24N2O6S/c1-21(2)19(23)13-27-15-5-9-17(10-6-15)29(25,26)18-11-7-16(8-12-18)28-14-20(24)22(3)4/h5-12H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -3.58335  SlogP: 1.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604866  Sterimol/B1: 2.5261  Sterimol/B2: 4.07526  Sterimol/B3: 4.96608
  Sterimol/B4: 8.59823  Sterimol/L: 21.7343 
 
 Surface and Volume Properties
  Accessible surface: 717.236  Positive charged surface: 486.694  Negative charged surface: 230.542  Volume: 387.375
  Hydrophobic surface: 572.277  Hydrophilic surface: 144.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.