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PUBCHEM-ZINC05525550

 MMsINC code: MMs03297413
Type: Ionized
Formula: C11H17FN3O2S+
SMILES:   S(=O)(=O)(NN1CC[NH+](CC1)C)c1ccc(F)cc1
InChI:   InChI=1/C11H16FN3O2S/c1-14-6-8-15(9-7-14)13-18(16,17)11-4-2-10(12)3-5-11/h2-5,13H,6-9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=66.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -1.59569  SlogP: -1.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200905  Sterimol/B1: 3.19509  Sterimol/B2: 3.65554  Sterimol/B3: 3.67266
  Sterimol/B4: 6.44272  Sterimol/L: 12.0956 
 
 Surface and Volume Properties
  Accessible surface: 459.31  Positive charged surface: 309.09  Negative charged surface: 150.22  Volume: 243.625
  Hydrophobic surface: 330.375  Hydrophilic surface: 128.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03297412
PUBCHEM-ZINC05525550