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ENAMINE-ZINC03453813

 MMsINC code: MMs01452538
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccccc2)=O)c(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-16-10-11-18(29(26,27)23-12-6-3-7-13-23)14-19(16)21(25)28-15-20(24)22-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.90467  SlogP: 2.96512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374682  Sterimol/B1: 2.13177  Sterimol/B2: 2.70266  Sterimol/B3: 4.85326
  Sterimol/B4: 11.0292  Sterimol/L: 18.1527 
 
 Surface and Volume Properties
  Accessible surface: 687.445  Positive charged surface: 433.263  Negative charged surface: 254.182  Volume: 379.625
  Hydrophobic surface: 561.714  Hydrophilic surface: 125.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.