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OTAVA-ZINC02887713

 MMsINC code: MMs02580689
Type: Neutral
Formula: C18H15F2N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(F)cc1)Cc1ccccc1F
InChI:   InChI=1/C18H15F2N3OS/c19-13-5-7-14(8-6-13)21-11-17(24)23-18-22-10-15(25-18)9-12-3-1-2-4-16(12)20/h1-8,10,21H,9,11H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.4 g/mol  logS: -5.19495  SlogP: 4.06267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472296  Sterimol/B1: 2.79468  Sterimol/B2: 3.0012  Sterimol/B3: 4.95639
  Sterimol/B4: 5.21644  Sterimol/L: 19.5517 
 
 Surface and Volume Properties
  Accessible surface: 609.854  Positive charged surface: 341.428  Negative charged surface: 268.425  Volume: 317.125
  Hydrophobic surface: 519.332  Hydrophilic surface: 90.522
 
 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.