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PUBCHEM-ZINC00922827

 MMsINC code: MMs02743132
Type: Neutral
Formula: C21H26F3N3O4S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(S(=O)(=O)NC(CC)
C)cc1
InChI:   InChI=1/C21H26F3N3O4S2/c1-3-16(2)25-32(28,29)19-7-9-20(10-8-19)33(30,31)27-13-11-26(12-14-27)18-6-4-5-17(15-18)21(22,23)24/h4-10,15-16,25H,3,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.582 g/mol  logS: -4.91975  SlogP: 3.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896914  Sterimol/B1: 3.4384  Sterimol/B2: 4.5193  Sterimol/B3: 4.9173
  Sterimol/B4: 6.04783  Sterimol/L: 18.6105 
 
 Surface and Volume Properties
  Accessible surface: 714.401  Positive charged surface: 372.124  Negative charged surface: 342.277  Volume: 420.125
  Hydrophobic surface: 429.748  Hydrophilic surface: 284.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.