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OAKWOOD-ZINC04299062

 MMsINC code: MMs02552624
Type: Neutral
Formula: C17H14FN3OS
SMILES:   s1c(C(=O)c2ccc(cc2)C)c(nc1Nc1ccc(F)cc1)N
InChI:   InChI=1/C17H14FN3OS/c1-10-2-4-11(5-3-10)14(22)15-16(19)21-17(23-15)20-13-8-6-12(18)7-9-13/h2-9H,19H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -5.50334  SlogP: 4.14742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205549  Sterimol/B1: 2.5335  Sterimol/B2: 2.67408  Sterimol/B3: 2.98387
  Sterimol/B4: 6.65501  Sterimol/L: 18.1465 
 
 Surface and Volume Properties
  Accessible surface: 546.947  Positive charged surface: 296.338  Negative charged surface: 250.609  Volume: 292.875
  Hydrophobic surface: 421.479  Hydrophilic surface: 125.468
 
 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.