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CHEMDIV-ZINC00755367

 MMsINC code: MMs00858581
Type: Neutral
Formula: C16H13F2N3S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(F)cc1F
InChI:   InChI=1/C16H13F2N3S/c17-9-5-6-12(11(18)7-9)21-15-14-10-3-1-2-4-13(10)22-16(14)20-8-19-15/h5-8H,1-4H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.363 g/mol  logS: -6.16302  SlogP: 4.59184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025844  Sterimol/B1: 2.65326  Sterimol/B2: 3.27038  Sterimol/B3: 4.76701
  Sterimol/B4: 5.30288  Sterimol/L: 14.5745 
 
 Surface and Volume Properties
  Accessible surface: 500.834  Positive charged surface: 288.395  Negative charged surface: 206.608  Volume: 271
  Hydrophobic surface: 433.449  Hydrophilic surface: 67.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.