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CHEMBRIDGE-ZINC00708675

MMsINC code: MMs00641465

Type: Neutral
Formula: C23H16N2O2S
SMILES:   s1c2c(OC(N)=C(C#N)C2c2c3c(cccc3)c(OC)cc2)c2c1cccc2
InChI:   InChI=1/C23H16N2O2S/c1-26-18-11-10-15(13-6-2-3-7-14(13)18)20-17(12-24)23(25)27-21-16-8-4-5-9-19(16)28-22(20)21/h2-11,20H,25H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -7.86906  SlogP: 5.28128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293034  Sterimol/B1: 1.969  Sterimol/B2: 3.92543  Sterimol/B3: 7.32674
  Sterimol/B4: 8.89734  Sterimol/L: 14.6601 
 
 Surface and Volume Properties
  Accessible surface: 617.453  Positive charged surface: 344.81  Negative charged surface: 259.993  Volume: 354.625
  Hydrophobic surface: 495.662  Hydrophilic surface: 121.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.