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IBS-ZINC02522450

 MMsINC code: MMs01869382
Type: Neutral
Formula: C15H11FN4OS
SMILES:   Sc1nnc(n1\N=C\C=C\c1occc1)-c1ccc(F)cc1
InChI:   InChI=1/C15H11FN4OS/c16-12-7-5-11(6-8-12)14-18-19-15(22)20(14)17-9-1-3-13-4-2-10-21-13/h1-10H,(H,19,22)/b3-1+,17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.344 g/mol  logS: -6.74228  SlogP: 3.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464407  Sterimol/B1: 3.37413  Sterimol/B2: 3.62619  Sterimol/B3: 5.05127
  Sterimol/B4: 7.64915  Sterimol/L: 15.2797 
 
 Surface and Volume Properties
  Accessible surface: 548.826  Positive charged surface: 233.166  Negative charged surface: 315.66  Volume: 278.75
  Hydrophobic surface: 423.428  Hydrophilic surface: 125.398
 
 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.