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NCID-ZINC04215486

 MMsINC code: MMs02383202
Type: Ionized
Formula: C23H27F3N3S+
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CC[NH+](CC1)C1CC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.55 g/mol  logS: -5.47113  SlogP: 4.3726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889447  Sterimol/B1: 2.43155  Sterimol/B2: 3.77699  Sterimol/B3: 4.25428
  Sterimol/B4: 11.2744  Sterimol/L: 17.1815 
 
 Surface and Volume Properties
  Accessible surface: 686.558  Positive charged surface: 412.526  Negative charged surface: 274.032  Volume: 406.125
  Hydrophobic surface: 488.998  Hydrophilic surface: 197.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02383200
NCID-ZINC04215486