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ENAMINE-ZINC02726126

 MMsINC code: MMs01286630
Type: Neutral
Formula: C12H19FN2O2S
SMILES:   S(=O)(=O)(NCCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -2.07015  SlogP: 1.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164034  Sterimol/B1: 2.46678  Sterimol/B2: 3.64197  Sterimol/B3: 5.24177
  Sterimol/B4: 6.32005  Sterimol/L: 13.4902 
 
 Surface and Volume Properties
  Accessible surface: 495.486  Positive charged surface: 300.374  Negative charged surface: 195.112  Volume: 253.875
  Hydrophobic surface: 367.626  Hydrophilic surface: 127.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01286631
ENAMINE-ZINC02726126