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PUBCHEM-ZINC05137912

 MMsINC code: MMs03209932
Type: Ionized
Formula: C22H24F3N2S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+](CC=C)CC=C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H23F3N2S/c1-3-12-26(13-4-2)14-7-15-27-18-8-5-6-9-20(18)28-21-11-10-17(16-19(21)27)22(23,24)25/h3-6,8-11,16H,1-2,7,12-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.508 g/mol  logS: -5.86448  SlogP: 5.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981854  Sterimol/B1: 2.47107  Sterimol/B2: 4.94456  Sterimol/B3: 5.30125
  Sterimol/B4: 8.51606  Sterimol/L: 14.1305 
 
 Surface and Volume Properties
  Accessible surface: 662.258  Positive charged surface: 346.167  Negative charged surface: 316.091  Volume: 386.5
  Hydrophobic surface: 433.476  Hydrophilic surface: 228.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03209931
PUBCHEM-ZINC05137912