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IBS-ZINC00527018

 MMsINC code: MMs01746704
Type: Neutral
Formula: C15H11FN4O2S
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1O)-c1ccccc1F
InChI:   InChI=1/C15H11FN4O2S/c16-12-4-2-1-3-11(12)14-18-19-15(23)20(14)17-8-9-5-6-10(21)7-13(9)22/h1-8,21-22H,(H,19,23)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.343 g/mol  logS: -5.76099  SlogP: 2.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105402  Sterimol/B1: 3.04427  Sterimol/B2: 3.40767  Sterimol/B3: 4.30063
  Sterimol/B4: 9.15981  Sterimol/L: 14.4684 
 
 Surface and Volume Properties
  Accessible surface: 532.813  Positive charged surface: 262.924  Negative charged surface: 269.889  Volume: 279
  Hydrophobic surface: 343.723  Hydrophilic surface: 189.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.