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PUBCHEM-ZINC02848287

 MMsINC code: MMs02937054
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.042 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: 0.288398  Sterimol/B1: 2.42108  Sterimol/B2: 3.02439  Sterimol/B3: 5.33305
  Sterimol/B4: 9.6707  Sterimol/L: 12.7174 
 
 Surface and Volume Properties
  Accessible surface: 561.198  Positive charged surface: 338.922  Negative charged surface: 222.275  Volume: 343.625
  Hydrophobic surface: 493.257  Hydrophilic surface: 67.941
 
 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.