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MAYBRIDGE-ZINC04302174

 MMsINC code: MMs02164464
Type: Neutral
Formula: C16H20ClFN4O2S
SMILES:   Clc1cccc(F)c1CN1CCC(NS(=O)(=O)c2ncn(c2)C)CC1
InChI:   InChI=1/C16H20ClFN4O2S/c1-21-10-16(19-11-21)25(23,24)20-12-5-7-22(8-6-12)9-13-14(17)3-2-4-15(13)18/h2-4,10-12,20H,5-9H2,1H3

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Potential Energy
Epot(MMFF94)=55.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.879 g/mol  logS: -3.27979  SlogP: 2.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795101  Sterimol/B1: 3.089  Sterimol/B2: 3.93255  Sterimol/B3: 4.83905
  Sterimol/B4: 5.37183  Sterimol/L: 18.1783 
 
 Surface and Volume Properties
  Accessible surface: 603.666  Positive charged surface: 381.76  Negative charged surface: 221.905  Volume: 331.125
  Hydrophobic surface: 495.838  Hydrophilic surface: 107.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02164465
MAYBRIDGE-ZINC04302174