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ENAMINE-ZINC02726126

 MMsINC code: MMs01286631
Type: Ionized
Formula: C12H20FN2O2S+
SMILES:   S(=O)(=O)(NCC[NH+](CC)CC)c1ccccc1F
InChI:   InChI=1/C12H19FN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.368 g/mol  logS: -2.04576  SlogP: 0.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848036  Sterimol/B1: 2.32329  Sterimol/B2: 3.60994  Sterimol/B3: 3.72983
  Sterimol/B4: 6.97166  Sterimol/L: 14.6089 
 
 Surface and Volume Properties
  Accessible surface: 492.338  Positive charged surface: 317.606  Negative charged surface: 174.732  Volume: 259.125
  Hydrophobic surface: 357.007  Hydrophilic surface: 135.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01286630
ENAMINE-ZINC02726126