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ENAMINE-ZINC03434854

 MMsINC code: MMs01440000
Type: Neutral
Formula: C11H8F3NS2
SMILES:   s1c(cnc1S)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C11H8F3NS2/c12-11(13,14)8-3-1-2-7(4-8)5-9-6-15-10(16)17-9/h1-4,6H,5H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.318 g/mol  logS: -4.88663  SlogP: 4.35287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133389  Sterimol/B1: 2.46735  Sterimol/B2: 3.7293  Sterimol/B3: 4.21048
  Sterimol/B4: 5.88562  Sterimol/L: 13.7905 
 
 Surface and Volume Properties
  Accessible surface: 448.199  Positive charged surface: 172.949  Negative charged surface: 275.249  Volume: 218.125
  Hydrophobic surface: 260.062  Hydrophilic surface: 188.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.