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ASINEX-ZINC00922331

 MMsINC code: MMs00221827
Type: Neutral
Formula: C20H21FN4O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C20H21FN4O4S2/c1-3-25(4-2)31(27,28)17-11-9-16(10-12-17)22-18(26)13-30-20-24-23-19(29-20)14-5-7-15(21)8-6-14/h5-12H,3-4,13H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.542 g/mol  logS: -7.83444  SlogP: 3.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212508  Sterimol/B1: 2.42511  Sterimol/B2: 2.44516  Sterimol/B3: 5.25897
  Sterimol/B4: 6.30376  Sterimol/L: 24.351 
 
 Surface and Volume Properties
  Accessible surface: 728.532  Positive charged surface: 390.148  Negative charged surface: 338.384  Volume: 402.25
  Hydrophobic surface: 486.877  Hydrophilic surface: 241.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.