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ASINEX-ZINC00807939

 MMsINC code: MMs00173711
Type: Neutral
Formula: C23H18N2O4S
SMILES:   s1cccc1C(=O)c1c2c(n(c1)CC(=O)NCc1cc3OCOc3cc1)cccc2
InChI:   InChI=1/C23H18N2O4S/c26-22(24-11-15-7-8-19-20(10-15)29-14-28-19)13-25-12-17(16-4-1-2-5-18(16)25)23(27)21-6-3-9-30-21/h1-10,12H,11,13-14H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.473 g/mol  logS: -5.34384  SlogP: 4.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223001  Sterimol/B1: 2.75714  Sterimol/B2: 3.00873  Sterimol/B3: 3.48274
  Sterimol/B4: 10.9199  Sterimol/L: 18.8189 
 
 Surface and Volume Properties
  Accessible surface: 684.797  Positive charged surface: 375.74  Negative charged surface: 303.213  Volume: 378.875
  Hydrophobic surface: 544.053  Hydrophilic surface: 140.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.