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ENAMINE-ZINC04593839

 MMsINC code: MMs01549977
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C16H18N2O4S2/c19-16(17-11-14-3-1-9-22-14)12-5-7-13(8-6-12)18-24(20,21)15-4-2-10-23-15/h2,4-8,10,14,18H,1,3,9,11H2,(H,17,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.85288  SlogP: 2.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874978  Sterimol/B1: 2.39344  Sterimol/B2: 3.3988  Sterimol/B3: 5.04202
  Sterimol/B4: 6.53518  Sterimol/L: 17.8576 
 
 Surface and Volume Properties
  Accessible surface: 603.208  Positive charged surface: 347.63  Negative charged surface: 255.578  Volume: 317.375
  Hydrophobic surface: 463.981  Hydrophilic surface: 139.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.