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APOLLO-ZINC00153684

 MMsINC code: MMs00044083
Type: Neutral
Formula: C13H12FNS
SMILES:   S(Cc1ccc(F)cc1)c1ccc(N)cc1
InChI:   InChI=1/C13H12FNS/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.31 g/mol  logS: -4.19004  SlogP: 3.9666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062892  Sterimol/B1: 2.42128  Sterimol/B2: 3.46778  Sterimol/B3: 4.28057
  Sterimol/B4: 4.81835  Sterimol/L: 15.6304 
 
 Surface and Volume Properties
  Accessible surface: 447.005  Positive charged surface: 239.453  Negative charged surface: 207.552  Volume: 221.875
  Hydrophobic surface: 351.09  Hydrophilic surface: 95.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.