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MAYBRIDGE-ZINC01047094

 MMsINC code: MMs02156772
Type: Neutral
Formula: C21H14IN5OS
SMILES:   Ic1ccc(-n2nc(cc2NC(=O)Nc2ccccc2C#N)-c2sccc2)cc1
InChI:   InChI=1/C21H14IN5OS/c22-15-7-9-16(10-8-15)27-20(12-18(26-27)19-6-3-11-29-19)25-21(28)24-17-5-2-1-4-14(17)13-23/h1-12H,(H2,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.347 g/mol  logS: -7.0774  SlogP: 5.72108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024321  Sterimol/B1: 2.55332  Sterimol/B2: 3.60778  Sterimol/B3: 6.18727
  Sterimol/B4: 10.7891  Sterimol/L: 16.024 
 
 Surface and Volume Properties
  Accessible surface: 706.225  Positive charged surface: 283.766  Negative charged surface: 422.459  Volume: 385
  Hydrophobic surface: 581.308  Hydrophilic surface: 124.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.