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PUBCHEM-ZINC00451130

 MMsINC code: MMs02686237
Type: Neutral
Formula: C10H11FNS+
SMILES:   s1c2c([n+](CC)c1C)cc(F)cc2
InChI:   InChI=1/C10H11FNS/c1-3-12-7(2)13-10-5-4-8(11)6-9(10)12/h4-6H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.269 g/mol  logS: -2.55409  SlogP: 2.92262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726201  Sterimol/B1: 2.09311  Sterimol/B2: 2.36254  Sterimol/B3: 3.43222
  Sterimol/B4: 6.3839  Sterimol/L: 10.7109 
 
 Surface and Volume Properties
  Accessible surface: 377.533  Positive charged surface: 205.879  Negative charged surface: 171.654  Volume: 182.875
  Hydrophobic surface: 341.499  Hydrophilic surface: 36.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.