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ASINEX-ZINC00791062

 MMsINC code: MMs00164855
Type: Neutral
Formula: C25H21N3O4S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H21N3O4S/c29-25(18-32-22-13-9-20(10-14-22)19-6-2-1-3-7-19)27-21-11-15-23(16-12-21)33(30,31)28-24-8-4-5-17-26-24/h1-17H,18H2,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.526 g/mol  logS: -6.57303  SlogP: 4.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161957  Sterimol/B1: 3.50048  Sterimol/B2: 4.02146  Sterimol/B3: 4.32561
  Sterimol/B4: 6.14533  Sterimol/L: 23.7925 
 
 Surface and Volume Properties
  Accessible surface: 753.97  Positive charged surface: 392.995  Negative charged surface: 349.904  Volume: 417
  Hydrophobic surface: 607.484  Hydrophilic surface: 146.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.