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NCID-ZINC05010978

 MMsINC code: MMs02427546
Type: Tautomer
Formula: C28H38F3N4S+3
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)CC[NH+](CC=C)CC=C)cc(
cc2)C(F)(F)F
InChI:   InChI=1/C28H35F3N4S/c1-3-12-32(13-4-2)16-19-34-20-17-33(18-21-34)14-7-15-35-24-8-5-6-9-26(24)36-27-11-10-23(22-25(27)35)28(29,30)31/h3-6,8-11,22H,1-2,7,12-21H2/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.7 g/mol  logS: -5.76032  SlogP: 2.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736169  Sterimol/B1: 3.48042  Sterimol/B2: 4.02384  Sterimol/B3: 5.19517
  Sterimol/B4: 10.2734  Sterimol/L: 20.8843 
 
 Surface and Volume Properties
  Accessible surface: 862.974  Positive charged surface: 545.611  Negative charged surface: 317.363  Volume: 512.75
  Hydrophobic surface: 583.158  Hydrophilic surface: 279.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 0
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Parent related molecule:


MMs02427545
NCID-ZINC05010978