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ENAMINE-ZINC03357260

 MMsINC code: MMs01393561
Type: Neutral
Formula: C13H7F2N3OS
SMILES:   s1c2c(nc1NC(=O)c1ncccc1)c(F)cc(F)c2
InChI:   InChI=1/C13H7F2N3OS/c14-7-5-8(15)11-10(6-7)20-13(17-11)18-12(19)9-3-1-2-4-16-9/h1-6H,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.281 g/mol  logS: -4.12646  SlogP: 3.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.3792e-07  Sterimol/B1: 2.17683  Sterimol/B2: 2.19317  Sterimol/B3: 3.05273
  Sterimol/B4: 5.12865  Sterimol/L: 16.2957 
 
 Surface and Volume Properties
  Accessible surface: 473.248  Positive charged surface: 241.879  Negative charged surface: 231.369  Volume: 234
  Hydrophobic surface: 379.189  Hydrophilic surface: 94.059
 
 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.