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ASINEX-ZINC05000698

 MMsINC code: MMs00429825
Type: Ionized
Formula: C19H19N2O5S-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N(CC(=O)N2CCCCCC2)C1=O
InChI:   InChI=1/C19H20N2O5S/c22-16(20-9-3-1-2-4-10-20)12-21-17(23)15(27-19(21)26)11-13-5-7-14(8-6-13)18(24)25/h5-8,11H,1-4,9-10,12H2,(H,24,25)/p-1/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.23702  SlogP: 1.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814394  Sterimol/B1: 2.88949  Sterimol/B2: 4.87786  Sterimol/B3: 5.4526
  Sterimol/B4: 5.79753  Sterimol/L: 16.9386 
 
 Surface and Volume Properties
  Accessible surface: 630.232  Positive charged surface: 352.32  Negative charged surface: 277.912  Volume: 348
  Hydrophobic surface: 402.482  Hydrophilic surface: 227.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00429824
ASINEX-ZINC05000698