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IBS-ZINC05180128

 MMsINC code: MMs01927867
Type: Neutral
Formula: C21H23NO5S
SMILES:   s1cccc1C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C21H23NO5S/c1-13(2)27-15-8-6-14(7-9-15)19(23)17-18(16-5-4-12-28-16)22(10-11-26-3)21(25)20(17)24/h4-9,12-13,17-18H,10-11H2,1-3H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -4.41505  SlogP: 3.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12595  Sterimol/B1: 3.04017  Sterimol/B2: 4.00628  Sterimol/B3: 6.80225
  Sterimol/B4: 6.84905  Sterimol/L: 16.9629 
 
 Surface and Volume Properties
  Accessible surface: 648.869  Positive charged surface: 418.555  Negative charged surface: 230.314  Volume: 372.75
  Hydrophobic surface: 503.28  Hydrophilic surface: 145.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01927870
IBS-ZINC05180128


MMs01927869
IBS-ZINC05180128


MMs01927868
IBS-ZINC05180128