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IFLAB-ZINC04850853

 MMsINC code: MMs02064823
Type: Ionized
Formula: C20H26F2N3O2S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)C)c1ccc(cc1)C)c1cc(F)ccc1F
InChI:   InChI=1/C20H25F2N3O2S/c1-15-3-5-16(6-4-15)19(25-11-9-24(2)10-12-25)14-23-28(26,27)20-13-17(21)7-8-18(20)22/h3-8,13,19,23H,9-12,14H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.509 g/mol  logS: -3.97487  SlogP: 1.21862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844522  Sterimol/B1: 2.14962  Sterimol/B2: 3.48084  Sterimol/B3: 3.88919
  Sterimol/B4: 12.1886  Sterimol/L: 15.8794 
 
 Surface and Volume Properties
  Accessible surface: 646.286  Positive charged surface: 428.178  Negative charged surface: 218.108  Volume: 381.125
  Hydrophobic surface: 570.189  Hydrophilic surface: 76.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02064822
IFLAB-ZINC04850853