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PUBCHEM-ZINC05947024

 MMsINC code: MMs03456282
Type: Neutral
Formula: C21H16N2O2S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N=C1NCc1ccccc1
InChI:   InChI=1/C21H16N2O2S/c24-20-19(26-21(23-20)22-14-15-7-3-1-4-8-15)13-17-11-12-18(25-17)16-9-5-2-6-10-16/h1-13H,14H2,(H,22,23,24)/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -7.10008  SlogP: 4.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226191  Sterimol/B1: 3.54144  Sterimol/B2: 3.72644  Sterimol/B3: 4.75421
  Sterimol/B4: 6.31564  Sterimol/L: 20.0423 
 
 Surface and Volume Properties
  Accessible surface: 633.675  Positive charged surface: 344.124  Negative charged surface: 289.551  Volume: 341.75
  Hydrophobic surface: 519.119  Hydrophilic surface: 114.556
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.