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ENAMINE-ZINC03248155

 MMsINC code: MMs01329066
Type: Neutral
Formula: C23H18N2O3S
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C23H18N2O3S/c26-22(24-14-17-9-6-12-29-17)15-28-23(27)19-13-21(16-7-2-1-3-8-16)25-20-11-5-4-10-18(19)20/h1-13H,14-15H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -6.49747  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129783  Sterimol/B1: 2.52142  Sterimol/B2: 3.40437  Sterimol/B3: 3.81037
  Sterimol/B4: 11.5515  Sterimol/L: 19.5614 
 
 Surface and Volume Properties
  Accessible surface: 700.772  Positive charged surface: 359.878  Negative charged surface: 329.823  Volume: 372.5
  Hydrophobic surface: 594.475  Hydrophilic surface: 106.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.