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PUBCHEM-ZINC01428264

 MMsINC code: MMs02804885
Type: Neutral
Formula: C23H21NO5S
SMILES:   S(=O)(=O)(N1CC(OCC1)COc1ccccc1)c1cc2c3c(oc2cc1)cccc3
InChI:   InChI=1/C23H21NO5S/c25-30(26,19-10-11-23-21(14-19)20-8-4-5-9-22(20)29-23)24-12-13-27-18(15-24)16-28-17-6-2-1-3-7-17/h1-11,14,18H,12-13,15-16H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -6.72665  SlogP: 4.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118245  Sterimol/B1: 3.9106  Sterimol/B2: 4.29872  Sterimol/B3: 4.69222
  Sterimol/B4: 8.76865  Sterimol/L: 16.0689 
 
 Surface and Volume Properties
  Accessible surface: 685.481  Positive charged surface: 389.139  Negative charged surface: 284.566  Volume: 381.25
  Hydrophobic surface: 600.928  Hydrophilic surface: 84.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.