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ENAMINE-ZINC03395853

 MMsINC code: MMs01416907
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)Nc2ccccc2OC)=O)c1NC(=O)C
InChI:   InChI=1/C20H22N2O5S/c1-12(23)21-19-18(13-7-3-6-10-16(13)28-19)20(25)27-11-17(24)22-14-8-4-5-9-15(14)26-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -5.07669  SlogP: 3.38934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846361  Sterimol/B1: 2.14611  Sterimol/B2: 3.82532  Sterimol/B3: 5.14172
  Sterimol/B4: 11.0085  Sterimol/L: 17.0834 
 
 Surface and Volume Properties
  Accessible surface: 689.928  Positive charged surface: 463.073  Negative charged surface: 226.854  Volume: 365.875
  Hydrophobic surface: 565.431  Hydrophilic surface: 124.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.