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PUBCHEM-ZINC05528284

 MMsINC code: MMs03298739
Type: Neutral
Formula: C15H11IN4S
SMILES:   Ic1cc(ccc1)\C=N\N1C(=NNC1=S)c1ccccc1
InChI:   InChI=1/C15H11IN4S/c16-13-8-4-5-11(9-13)10-17-20-14(18-19-15(20)21)12-6-2-1-3-7-12/h1-10H,(H,19,21)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.251 g/mol  logS: -6.06113  SlogP: 3.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.001917  Sterimol/B1: 2.16365  Sterimol/B2: 2.88778  Sterimol/B3: 3.78525
  Sterimol/B4: 8.85231  Sterimol/L: 14.6151 
 
 Surface and Volume Properties
  Accessible surface: 538.772  Positive charged surface: 207.87  Negative charged surface: 330.902  Volume: 293.25
  Hydrophobic surface: 388.351  Hydrophilic surface: 150.421
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.