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NIH-ZINC02873269

 MMsINC code: MMs02524639
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C(OC)=O)c1ccccc1
InChI:   InChI=1/C20H22N2O5S/c1-27-20(24)17-11-5-6-12-18(17)21-19(23)15-8-7-13-22(14-15)28(25,26)16-9-3-2-4-10-16/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.98546  SlogP: 2.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769197  Sterimol/B1: 2.28192  Sterimol/B2: 2.50469  Sterimol/B3: 5.78539
  Sterimol/B4: 7.92509  Sterimol/L: 18.194 
 
 Surface and Volume Properties
  Accessible surface: 656.539  Positive charged surface: 407.411  Negative charged surface: 249.128  Volume: 367.125
  Hydrophobic surface: 550.281  Hydrophilic surface: 106.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.