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ENAMINE-ZINC05062503

 MMsINC code: MMs01581142
Type: Neutral
Formula: C20H26FN4O3S+
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(C(=O)N2CCN(CC2)c2[nH+]cccc2)c(F)cc1
InChI:   InChI=1/C20H25FN4O3S/c1-3-25(4-2)29(27,28)16-8-9-18(21)17(15-16)20(26)24-13-11-23(12-14-24)19-7-5-6-10-22-19/h5-10,15H,3-4,11-14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=71.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -3.1873  SlogP: 1.6327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724353  Sterimol/B1: 2.41124  Sterimol/B2: 3.83959  Sterimol/B3: 5.0217
  Sterimol/B4: 8.63131  Sterimol/L: 18.8532 
 
 Surface and Volume Properties
  Accessible surface: 674.546  Positive charged surface: 446.899  Negative charged surface: 227.647  Volume: 389
  Hydrophobic surface: 490.19  Hydrophilic surface: 184.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01581143
ENAMINE-ZINC05062503