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ASINEX-ZINC04938909

 MMsINC code: MMs00406439
Type: Neutral
Formula: C14H9IN4OS
SMILES:   Ic1ccccc1C=1Sc2n(N=1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C14H9IN4OS/c1-8-9(6-7-20-8)12-16-17-14-19(12)18-13(21-14)10-4-2-3-5-11(10)15/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.223 g/mol  logS: -7.00478  SlogP: 3.76672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00362459  Sterimol/B1: 2.36446  Sterimol/B2: 2.51054  Sterimol/B3: 4.33781
  Sterimol/B4: 5.67001  Sterimol/L: 15.5067 
 
 Surface and Volume Properties
  Accessible surface: 500.022  Positive charged surface: 194.363  Negative charged surface: 305.659  Volume: 281.125
  Hydrophobic surface: 423.834  Hydrophilic surface: 76.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.