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COMGENEX-ZINC06870714

 MMsINC code: MMs01218458
Type: Neutral
Formula: C18H18F2N2O2S
SMILES:   s1cccc1C1=NOC(C1)CN(Cc1ccc(F)cc1F)C(=O)CC
InChI:   InChI=1/C18H18F2N2O2S/c1-2-18(23)22(10-12-5-6-13(19)8-15(12)20)11-14-9-16(21-24-14)17-4-3-7-25-17/h3-8,14H,2,9-11H2,1H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.416 g/mol  logS: -4.38834  SlogP: 4.2245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637396  Sterimol/B1: 2.28284  Sterimol/B2: 3.55561  Sterimol/B3: 3.84132
  Sterimol/B4: 9.82278  Sterimol/L: 17.2196 
 
 Surface and Volume Properties
  Accessible surface: 595.075  Positive charged surface: 314.183  Negative charged surface: 280.891  Volume: 325.25
  Hydrophobic surface: 512.897  Hydrophilic surface: 82.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.