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ASINEX-ZINC05008143

 MMsINC code: MMs00435260
Type: Neutral
Formula: C21H25NO3S
SMILES:   S(=O)(=O)(N1C2C(CCCC2)C(O)(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H25NO3S/c23-21(17-9-3-1-4-10-17)15-16-22(20-14-8-7-13-19(20)21)26(24,25)18-11-5-2-6-12-18/h1-6,9-12,19-20,23H,7-8,13-16H2/t19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -4.56011  SlogP: 3.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293006  Sterimol/B1: 2.20199  Sterimol/B2: 2.28998  Sterimol/B3: 6.90807
  Sterimol/B4: 8.15896  Sterimol/L: 13.477 
 
 Surface and Volume Properties
  Accessible surface: 562.654  Positive charged surface: 337.876  Negative charged surface: 224.778  Volume: 346.25
  Hydrophobic surface: 485.809  Hydrophilic surface: 76.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.