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ASINEX-ZINC00860637

 MMsINC code: MMs00196920
Type: Neutral
Formula: C21H21N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C=C\c2cc(OC)c(OCC)cc2)cc1
InChI:   InChI=1/C21H21N3O5S2/c1-3-29-18-10-4-15(14-19(18)28-2)5-11-20(25)23-16-6-8-17(9-7-16)31(26,27)24-21-22-12-13-30-21/h4-14H,3H2,1-2H3,(H,22,24)(H,23,25)/b11-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.547 g/mol  logS: -5.42187  SlogP: 4.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159719  Sterimol/B1: 2.94318  Sterimol/B2: 3.44136  Sterimol/B3: 3.80168
  Sterimol/B4: 7.87825  Sterimol/L: 21.8497 
 
 Surface and Volume Properties
  Accessible surface: 750.756  Positive charged surface: 453.579  Negative charged surface: 297.178  Volume: 398.875
  Hydrophobic surface: 550.445  Hydrophilic surface: 200.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.