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ASINEX-ZINC00871938

 MMsINC code: MMs00202188
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCc1occc1)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O4S/c1-16-9-11-19(12-10-16)28(25,26)23-20(14-17-6-3-2-4-7-17)21(24)22-15-18-8-5-13-27-18/h2-13,20,23H,14-15H2,1H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.21819  SlogP: 3.06039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201461  Sterimol/B1: 2.25707  Sterimol/B2: 3.66582  Sterimol/B3: 5.43684
  Sterimol/B4: 11.0453  Sterimol/L: 14.8156 
 
 Surface and Volume Properties
  Accessible surface: 661.771  Positive charged surface: 360.904  Negative charged surface: 300.867  Volume: 370.375
  Hydrophobic surface: 559.284  Hydrophilic surface: 102.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.