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NCID-ZINC03961393

 MMsINC code: MMs02382420
Type: Neutral
Formula: C22H22F3NO5S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)C(F)(F)F)CCc1c2c(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C22H22F3NO5S/c1-29-16-9-11-5-7-14(26-21(28)22(23,24)25)13-10-15(27)17(32-4)8-6-12(13)18(11)20(31-3)19(16)30-2/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.48 g/mol  logS: -6.22504  SlogP: 4.26497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232542  Sterimol/B1: 3.51754  Sterimol/B2: 5.63872  Sterimol/B3: 5.73026
  Sterimol/B4: 7.75239  Sterimol/L: 15.2225 
 
 Surface and Volume Properties
  Accessible surface: 672.884  Positive charged surface: 409.3  Negative charged surface: 263.584  Volume: 393
  Hydrophobic surface: 444.731  Hydrophilic surface: 228.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.