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CHEMDIV-ZINC05036493

 MMsINC code: MMs00982208
Type: Neutral
Formula: C16H15FN2OS
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C16H15FN2OS/c1-2-19-13-7-8-21-15(13)9-14(19)16(20)18-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.373 g/mol  logS: -3.88048  SlogP: 4.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627851  Sterimol/B1: 2.47912  Sterimol/B2: 3.00783  Sterimol/B3: 4.35803
  Sterimol/B4: 7.89856  Sterimol/L: 15.939 
 
 Surface and Volume Properties
  Accessible surface: 541.398  Positive charged surface: 282.591  Negative charged surface: 258.807  Volume: 279.25
  Hydrophobic surface: 480.23  Hydrophilic surface: 61.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.