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CHEMBRIDGE-ZINC02464672

 MMsINC code: MMs00709653
Type: Neutral
Formula: C16H11F5N2OS
SMILES:   S(Cc1c(F)c(F)c(F)c(F)c1F)c1[nH]c2c(n1)cc(OCC)cc2
InChI:   InChI=1/C16H11F5N2OS/c1-2-24-7-3-4-9-10(5-7)23-16(22-9)25-6-8-11(17)13(19)15(21)14(20)12(8)18/h3-5H,2,6H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.333 g/mol  logS: -7.04811  SlogP: 5.2158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371485  Sterimol/B1: 2.10269  Sterimol/B2: 3.86556  Sterimol/B3: 3.86673
  Sterimol/B4: 6.16957  Sterimol/L: 19.6403 
 
 Surface and Volume Properties
  Accessible surface: 573.697  Positive charged surface: 287.144  Negative charged surface: 286.552  Volume: 293.375
  Hydrophobic surface: 456.071  Hydrophilic surface: 117.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.