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ASINEX-ZINC00676844

 MMsINC code: MMs00148206
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(CC)C)cc1
InChI:   InChI=1/C21H23N3O4S2/c1-3-15(2)18-6-4-5-7-19(18)28-14-20(25)23-16-8-10-17(11-9-16)30(26,27)24-21-22-12-13-29-21/h4-13,15H,3,14H2,1-2H3,(H,22,24)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -6.27103  SlogP: 4.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346693  Sterimol/B1: 2.09284  Sterimol/B2: 2.76752  Sterimol/B3: 4.94723
  Sterimol/B4: 8.98314  Sterimol/L: 19.512 
 
 Surface and Volume Properties
  Accessible surface: 716.402  Positive charged surface: 421.021  Negative charged surface: 295.381  Volume: 395.75
  Hydrophobic surface: 513.783  Hydrophilic surface: 202.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.