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ENAMINE-ZINC03328198

 MMsINC code: MMs01374823
Type: Neutral
Formula: C17H20ClFN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(N1CCOCC1)(C)C)cc(F)cc2
InChI:   InChI=1/C17H20ClFN2O2S/c1-17(2,21-5-7-23-8-6-21)10-20-16(22)15-14(18)12-4-3-11(19)9-13(12)24-15/h3-4,9H,5-8,10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=85.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.876 g/mol  logS: -5.05742  SlogP: 3.5344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102956  Sterimol/B1: 2.99881  Sterimol/B2: 3.73728  Sterimol/B3: 4.83142
  Sterimol/B4: 6.3125  Sterimol/L: 15.5356 
 
 Surface and Volume Properties
  Accessible surface: 579.867  Positive charged surface: 328.396  Negative charged surface: 246.161  Volume: 326.25
  Hydrophobic surface: 506.485  Hydrophilic surface: 73.382
 
 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


MMs01374824
ENAMINE-ZINC03328198