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ASINEX-ZINC00914615

 MMsINC code: MMs00217643
Type: Neutral
Formula: C21H21F3N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H21F3N2O4S/c1-13-8-14(2)18-10-15(20(28)25-19(18)9-13)12-26(6-7-27)31(29,30)17-5-3-4-16(11-17)21(22,23)24/h3-5,8-11,27H,6-7,12H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.469 g/mol  logS: -5.73453  SlogP: 3.65244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105758  Sterimol/B1: 3.54567  Sterimol/B2: 3.97425  Sterimol/B3: 5.41681
  Sterimol/B4: 5.51483  Sterimol/L: 18.1974 
 
 Surface and Volume Properties
  Accessible surface: 650.184  Positive charged surface: 340.47  Negative charged surface: 309.714  Volume: 380.875
  Hydrophobic surface: 415.279  Hydrophilic surface: 234.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.