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PUBCHEM-ZINC01286542

 MMsINC code: MMs02794511
Type: Neutral
Formula: C12H11FN2S
SMILES:   S(Cc1ccc(F)cc1)c1ncnc(c1)C
InChI:   InChI=1/C12H11FN2S/c1-9-6-12(15-8-14-9)16-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.298 g/mol  logS: -3.99667  SlogP: 3.48282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692963  Sterimol/B1: 2.43594  Sterimol/B2: 3.61501  Sterimol/B3: 3.62631
  Sterimol/B4: 5.38934  Sterimol/L: 15.4666 
 
 Surface and Volume Properties
  Accessible surface: 456.576  Positive charged surface: 265.515  Negative charged surface: 191.06  Volume: 216.875
  Hydrophobic surface: 364.206  Hydrophilic surface: 92.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.