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CHEMBRIDGE-ZINC00300677

 MMsINC code: MMs00603828
Type: Neutral
Formula: C14H11FNS+
SMILES:   s1c2c([n+](c1)Cc1cc(F)ccc1)cccc2
InChI:   InChI=1/C14H11FNS/c15-12-5-3-4-11(8-12)9-16-10-17-14-7-2-1-6-13(14)16/h1-8,10H,9H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.313 g/mol  logS: -4.00249  SlogP: 3.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13104  Sterimol/B1: 3.12562  Sterimol/B2: 3.30587  Sterimol/B3: 3.58953
  Sterimol/B4: 6.38251  Sterimol/L: 12.0079 
 
 Surface and Volume Properties
  Accessible surface: 431.496  Positive charged surface: 219.955  Negative charged surface: 211.541  Volume: 227
  Hydrophobic surface: 401.341  Hydrophilic surface: 30.155
 
 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.