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IBS-ZINC00533072

 MMsINC code: MMs01748460
Type: Neutral
Formula: C14H11FN4OS
SMILES:   Sc1nnc(n1\N=C\c1oc(cc1)C)-c1ccc(F)cc1
InChI:   InChI=1/C14H11FN4OS/c1-9-2-7-12(20-9)8-16-19-13(17-18-14(19)21)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,18,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.333 g/mol  logS: -6.54985  SlogP: 3.15652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863792  Sterimol/B1: 2.32747  Sterimol/B2: 4.55722  Sterimol/B3: 5.36301
  Sterimol/B4: 7.8553  Sterimol/L: 13.6537 
 
 Surface and Volume Properties
  Accessible surface: 533.414  Positive charged surface: 240.46  Negative charged surface: 292.954  Volume: 264.5
  Hydrophobic surface: 403.961  Hydrophilic surface: 129.453
 
 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.