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ENAMINE-ZINC03369052

 MMsINC code: MMs01400591
Type: Neutral
Formula: C14H10FN3OS2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1cccnc1SC
InChI:   InChI=1/C14H10FN3OS2/c1-20-13-9(3-2-6-16-13)12(19)18-14-17-10-5-4-8(15)7-11(10)21-14/h2-7H,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.384 g/mol  logS: -5.01122  SlogP: 3.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284643  Sterimol/B1: 2.37465  Sterimol/B2: 2.37535  Sterimol/B3: 2.57537
  Sterimol/B4: 7.574  Sterimol/L: 15.9902 
 
 Surface and Volume Properties
  Accessible surface: 524.084  Positive charged surface: 284.323  Negative charged surface: 239.761  Volume: 267.625
  Hydrophobic surface: 415.078  Hydrophilic surface: 109.006
 
 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.