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ASINEX-ZINC00917957

 MMsINC code: MMs00219608
Type: Neutral
Formula: C21H20F3N3O3S
SMILES:   S(CCC(=O)NCCc1ccc(OC)cc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C21H20F3N3O3S/c1-29-15-6-4-14(5-7-15)8-10-25-19(28)9-12-31-20-26-16(17-3-2-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.469 g/mol  logS: -7.01722  SlogP: 4.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186557  Sterimol/B1: 2.70051  Sterimol/B2: 3.8842  Sterimol/B3: 4.70709
  Sterimol/B4: 5.6517  Sterimol/L: 24.8546 
 
 Surface and Volume Properties
  Accessible surface: 752.046  Positive charged surface: 412.939  Negative charged surface: 339.107  Volume: 391.875
  Hydrophobic surface: 521.664  Hydrophilic surface: 230.382
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.