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COMGENEX-ZINC06695495

 MMsINC code: MMs01187130
Type: Neutral
Formula: C18H19F3N4O2S
SMILES:   S(Cc1oc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCC1)C(F)(F)F
InChI:   InChI=1/C18H19F3N4O2S/c19-18(20,21)14-9-15(25-7-1-2-8-25)24-17(23-14)28-10-12-5-6-13(27-12)16(26)22-11-3-4-11/h5-6,9,11H,1-4,7-8,10H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.436 g/mol  logS: -6.2823  SlogP: 4.451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849769  Sterimol/B1: 2.39097  Sterimol/B2: 3.51286  Sterimol/B3: 6.86307
  Sterimol/B4: 7.10237  Sterimol/L: 18.7671 
 
 Surface and Volume Properties
  Accessible surface: 683.623  Positive charged surface: 395.604  Negative charged surface: 288.018  Volume: 352
  Hydrophobic surface: 400.369  Hydrophilic surface: 283.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.