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ASINEX-ZINC00899815

 MMsINC code: MMs00212270
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1c2c(ccc1)cccc2)Cc1ccccc1
InChI:   InChI=1/C22H22N2O3S/c25-22(21-12-6-10-19-9-4-5-11-20(19)21)23-13-15-24(16-14-23)28(26,27)17-18-7-2-1-3-8-18/h1-12H,13-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.10368  SlogP: 3.394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969793  Sterimol/B1: 3.50475  Sterimol/B2: 4.28448  Sterimol/B3: 4.77221
  Sterimol/B4: 5.29452  Sterimol/L: 18.7788 
 
 Surface and Volume Properties
  Accessible surface: 637.78  Positive charged surface: 372.891  Negative charged surface: 255.606  Volume: 370.125
  Hydrophobic surface: 567.737  Hydrophilic surface: 70.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.