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ENAMINE-ZINC03415455

 MMsINC code: MMs01428472
Type: Tautomer
Formula: C22H26F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N(Cc1ccccc1)C)C)c1ccccc1C(F)(F)F
InChI:   InChI=1/C22H26F3N3O3S/c1-17(21(29)26(2)16-18-8-4-3-5-9-18)27-12-14-28(15-13-27)32(30,31)20-11-7-6-10-19(20)22(23,24)25/h3-11,17H,12-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.528 g/mol  logS: -4.56341  SlogP: 3.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108432  Sterimol/B1: 2.17149  Sterimol/B2: 4.62064  Sterimol/B3: 5.89441
  Sterimol/B4: 5.93194  Sterimol/L: 17.6702 
 
 Surface and Volume Properties
  Accessible surface: 669.062  Positive charged surface: 379.55  Negative charged surface: 289.512  Volume: 409.375
  Hydrophobic surface: 500.366  Hydrophilic surface: 168.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01428471
ENAMINE-ZINC03415455