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COMGENEX-ZINC06838255

 MMsINC code: MMs01216325
Type: Neutral
Formula: C18H15F2N3O2S2
SMILES:   s1c(nnc1SCc1ccc(F)cc1F)NC(=O)COCc1ccccc1
InChI:   InChI=1/C18H15F2N3O2S2/c19-14-7-6-13(15(20)8-14)11-26-18-23-22-17(27-18)21-16(24)10-25-9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.465 g/mol  logS: -7.41672  SlogP: 4.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336953  Sterimol/B1: 2.38987  Sterimol/B2: 3.63068  Sterimol/B3: 3.85733
  Sterimol/B4: 7.5566  Sterimol/L: 22.0837 
 
 Surface and Volume Properties
  Accessible surface: 684.138  Positive charged surface: 337.49  Negative charged surface: 346.648  Volume: 344.125
  Hydrophobic surface: 530.802  Hydrophilic surface: 153.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.