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COMGENEX-ZINC06874444

 MMsINC code: MMs01221044
Type: Neutral
Formula: C21H18FN3O2S
SMILES:   s1cccc1C(=O)N(CC1ON=C(C1)c1cccnc1)Cc1ccc(F)cc1
InChI:   InChI=1/C21H18FN3O2S/c22-17-7-5-15(6-8-17)13-25(21(26)20-4-2-10-28-20)14-18-11-19(24-27-18)16-3-1-9-23-12-16/h1-10,12,18H,11,13-14H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -4.39399  SlogP: 4.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597159  Sterimol/B1: 3.35069  Sterimol/B2: 3.86476  Sterimol/B3: 4.4212
  Sterimol/B4: 7.44359  Sterimol/L: 18.0122 
 
 Surface and Volume Properties
  Accessible surface: 620.174  Positive charged surface: 361.953  Negative charged surface: 258.221  Volume: 358.125
  Hydrophobic surface: 548.463  Hydrophilic surface: 71.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.