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CHEMBRIDGE-ZINC03003540

 MMsINC code: MMs00751474
Type: Neutral
Formula: C19H16INO3S2
SMILES:   Ic1cc(cc(OC)c1OCc1cc(ccc1)C)\C=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C19H16INO3S2/c1-11-4-3-5-12(6-11)10-24-17-14(20)7-13(8-15(17)23-2)9-16-18(22)21-19(25)26-16/h3-9H,10H2,1-2H3,(H,21,22,25)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.377 g/mol  logS: -7.67804  SlogP: 4.94242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265927  Sterimol/B1: 2.49922  Sterimol/B2: 2.81638  Sterimol/B3: 3.15565
  Sterimol/B4: 8.76116  Sterimol/L: 19.5074 
 
 Surface and Volume Properties
  Accessible surface: 656.213  Positive charged surface: 318.624  Negative charged surface: 337.589  Volume: 368.875
  Hydrophobic surface: 459.658  Hydrophilic surface: 196.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.