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ENAMINE-ZINC05786101

 MMsINC code: MMs01638413
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1cccc1C(=O)\C=C\c1cn(nc1-c1cc2OCCOc2cc1)CCC(O)=O
InChI:   InChI=1/C21H18N2O5S/c24-16(19-2-1-11-29-19)5-3-15-13-23(8-7-20(25)26)22-21(15)14-4-6-17-18(12-14)28-10-9-27-17/h1-6,11-13H,7-10H2,(H,25,26)/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.62277  SlogP: 4.02  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0314986  Sterimol/B1: 2.71605  Sterimol/B2: 3.02594  Sterimol/B3: 3.33128
  Sterimol/B4: 12.4805  Sterimol/L: 18.4327 
 
 Surface and Volume Properties
  Accessible surface: 687.761  Positive charged surface: 386.657  Negative charged surface: 301.105  Volume: 367.625
  Hydrophobic surface: 501.288  Hydrophilic surface: 186.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01638414
ENAMINE-ZINC05786101