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KEYORGANICS-ZINC01386978

 MMsINC code: MMs02096887
Type: Neutral
Formula: C12H8F4N2S2
SMILES:   S(c1ccc(F)cc1)c1nc(SC)nc(c1)C(F)(F)F
InChI:   InChI=1/C12H8F4N2S2/c1-19-11-17-9(12(14,15)16)6-10(18-11)20-8-4-2-7(13)3-5-8/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.334 g/mol  logS: -6.57185  SlogP: 4.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108164  Sterimol/B1: 2.60526  Sterimol/B2: 3.70124  Sterimol/B3: 3.75831
  Sterimol/B4: 7.0534  Sterimol/L: 13.535 
 
 Surface and Volume Properties
  Accessible surface: 471.958  Positive charged surface: 168.792  Negative charged surface: 303.166  Volume: 245.5
  Hydrophobic surface: 255.074  Hydrophilic surface: 216.884
 
 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.