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CHEMBRIDGE-ZINC02750107

 MMsINC code: MMs00715163
Type: Neutral
Formula: C14H12F4N2O2S2
SMILES:   s1cccc1CNC(=O)C(F)(F)C(F)(F)C(=O)NCc1sccc1
InChI:   InChI=1/C14H12F4N2O2S2/c15-13(16,11(21)19-7-9-3-1-5-23-9)14(17,18)12(22)20-8-10-4-2-6-24-10/h1-6H,7-8H2,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.386 g/mol  logS: -4.4915  SlogP: 4.3854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421691  Sterimol/B1: 2.49575  Sterimol/B2: 3.13897  Sterimol/B3: 3.74178
  Sterimol/B4: 5.34533  Sterimol/L: 19.6598 
 
 Surface and Volume Properties
  Accessible surface: 595.368  Positive charged surface: 235.751  Negative charged surface: 359.617  Volume: 299.125
  Hydrophobic surface: 403.808  Hydrophilic surface: 191.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.