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CHEMBRIDGE-ZINC04957869

 MMsINC code: MMs00815687
Type: Neutral
Formula: C24H16N2OS
SMILES:   s1c2c(nc1-c1ccccc1\N=C/c1c3c(ccc1O)cccc3)cccc2
InChI:   InChI=1/C24H16N2OS/c27-22-14-13-16-7-1-2-8-17(16)19(22)15-25-20-10-4-3-9-18(20)24-26-21-11-5-6-12-23(21)28-24/h1-15,27H/b25-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.471 g/mol  logS: -8.19632  SlogP: 6.5727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187251  Sterimol/B1: 2.097  Sterimol/B2: 2.58961  Sterimol/B3: 7.06764
  Sterimol/B4: 7.08252  Sterimol/L: 15.9253 
 
 Surface and Volume Properties
  Accessible surface: 578.461  Positive charged surface: 329.405  Negative charged surface: 243.805  Volume: 359.375
  Hydrophobic surface: 504.963  Hydrophilic surface: 73.498
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.