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ENAMINE-ZINC03539014

 MMsINC code: MMs01497733
Type: Tautomer
Formula: C23H22F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccc(F)c(F)c1F)C)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C23H22F3N3O3S/c1-15(23(30)27-20-9-8-19(24)21(25)22(20)26)28-10-12-29(13-11-28)33(31,32)18-7-6-16-4-2-3-5-17(16)14-18/h2-9,14-15H,10-13H2,1H3,(H,27,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.507 g/mol  logS: -6.43163  SlogP: 3.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055189  Sterimol/B1: 2.35351  Sterimol/B2: 4.23906  Sterimol/B3: 4.33837
  Sterimol/B4: 7.99462  Sterimol/L: 20.774 
 
 Surface and Volume Properties
  Accessible surface: 703.162  Positive charged surface: 373.105  Negative charged surface: 319.026  Volume: 405.375
  Hydrophobic surface: 601.688  Hydrophilic surface: 101.474
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01497732
ENAMINE-ZINC03539014