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NCID-ZINC05011330

 MMsINC code: MMs02427708
Type: Ionized
Formula: C28H40F3N3OS+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)CCOCCCCCC)cc(cc2)C(F)
(F)F
InChI:   InChI=1/C28H38F3N3OS/c1-2-3-4-7-20-35-21-19-33-17-15-32(16-18-33)13-8-14-34-24-9-5-6-10-26(24)36-27-12-11-23(22-25(27)34)28(29,30)31/h5-6,9-12,22H,2-4,7-8,13-21H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.708 g/mol  logS: -7.11164  SlogP: 4.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603683  Sterimol/B1: 2.5647  Sterimol/B2: 2.8269  Sterimol/B3: 5.47288
  Sterimol/B4: 10.3207  Sterimol/L: 21.2152 
 
 Surface and Volume Properties
  Accessible surface: 876.274  Positive charged surface: 606.511  Negative charged surface: 269.762  Volume: 512.875
  Hydrophobic surface: 677.711  Hydrophilic surface: 198.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02427707
NCID-ZINC05011330