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CHEMBRIDGE-ZINC03002561

 MMsINC code: MMs00750776
Type: Neutral
Formula: C23H18N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)\C=C\c3ccccc3)c(cc1)C)cccc2
InChI:   InChI=1/C23H18N2OS/c1-16-11-13-18(23-25-19-9-5-6-10-21(19)27-23)15-20(16)24-22(26)14-12-17-7-3-2-4-8-17/h2-15H,1H3,(H,24,26)/b14-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -7.39193  SlogP: 5.92362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00766932  Sterimol/B1: 2.29415  Sterimol/B2: 2.50357  Sterimol/B3: 2.82556
  Sterimol/B4: 10.2183  Sterimol/L: 20.2374 
 
 Surface and Volume Properties
  Accessible surface: 662.375  Positive charged surface: 345.916  Negative charged surface: 316.46  Volume: 359.875
  Hydrophobic surface: 602.822  Hydrophilic surface: 59.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.