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IFLAB-ZINC04121378

 MMsINC code: MMs02019231
Type: Neutral
Formula: C15H12FN3OS
SMILES:   s1c2cc(ccc2nc1NNC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C15H12FN3OS/c1-9-5-6-12-13(7-9)21-15(17-12)19-18-14(20)10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -5.10791  SlogP: 3.50072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002279  Sterimol/B1: 2.18579  Sterimol/B2: 2.51218  Sterimol/B3: 4.2651
  Sterimol/B4: 5.0601  Sterimol/L: 17.5455 
 
 Surface and Volume Properties
  Accessible surface: 537.374  Positive charged surface: 264.055  Negative charged surface: 273.319  Volume: 267.125
  Hydrophobic surface: 437.63  Hydrophilic surface: 99.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.