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ENAMINE-ZINC05937436

 MMsINC code: MMs01646438
Type: Neutral
Formula: C20H17NO5S
SMILES:   s1c2c(nc1/C(=C\c1ccc(OCC(O)=O)cc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C20H17NO5S/c22-18(23)10-7-14(20-21-16-3-1-2-4-17(16)27-20)11-13-5-8-15(9-6-13)26-12-19(24)25/h1-6,8-9,11H,7,10,12H2,(H,22,23)(H,24,25)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -3.96458  SlogP: 4.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198903  Sterimol/B1: 2.46141  Sterimol/B2: 2.57881  Sterimol/B3: 3.31522
  Sterimol/B4: 9.15987  Sterimol/L: 20.4078 
 
 Surface and Volume Properties
  Accessible surface: 638.301  Positive charged surface: 344.473  Negative charged surface: 293.828  Volume: 341.5
  Hydrophobic surface: 410.234  Hydrophilic surface: 228.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01646439
ENAMINE-ZINC05937436