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PUBCHEM-ZINC05926843

 MMsINC code: MMs03447155
Type: Ionized
Formula: C18H26FN5O3S+2
SMILES:   S(=O)(=O)(NC(Cc1[nH+]c[nH]c1)C(=O)N1CC[NH+](CC1)CC)c1ccc(F)c
c1
InChI:   InChI=1/C18H24FN5O3S/c1-2-23-7-9-24(10-8-23)18(25)17(11-15-12-20-13-21-15)22-28(26,27)16-5-3-14(19)4-6-16/h3-6,12-13,17,22H,2,7-11H2,1H3,(H,20,21)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -2.49609  SlogP: -1.39553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164718  Sterimol/B1: 3.12613  Sterimol/B2: 3.85208  Sterimol/B3: 4.84616
  Sterimol/B4: 6.61902  Sterimol/L: 16.0546 
 
 Surface and Volume Properties
  Accessible surface: 598.037  Positive charged surface: 438.53  Negative charged surface: 159.508  Volume: 374.875
  Hydrophobic surface: 370.799  Hydrophilic surface: 227.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03447153
PUBCHEM-ZINC05926843