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IBS-ZINC05026852

 MMsINC code: MMs01915270
Type: Neutral
Formula: C21H23NO6S
SMILES:   s1cccc1C1N(CCOCCO)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H23NO6S/c1-2-28-15-7-5-14(6-8-15)19(24)17-18(16-4-3-13-29-16)22(21(26)20(17)25)9-11-27-12-10-23/h3-8,13,17-18,23H,2,9-12H2,1H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -3.8853  SlogP: 2.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731103  Sterimol/B1: 3.97185  Sterimol/B2: 4.18497  Sterimol/B3: 4.68644
  Sterimol/B4: 8.65719  Sterimol/L: 18.2071 
 
 Surface and Volume Properties
  Accessible surface: 701.111  Positive charged surface: 434.648  Negative charged surface: 266.463  Volume: 383.25
  Hydrophobic surface: 532.712  Hydrophilic surface: 168.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01915272
IBS-ZINC05026852


MMs01915273
IBS-ZINC05026852


MMs01915274
IBS-ZINC05026852


MMs01915271
IBS-ZINC05026852