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ASINEX-ZINC04736582

 MMsINC code: MMs00368272
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C16H18N2O4S2/c19-16(17-11-12-5-3-9-22-12)13-6-1-2-7-14(13)18-24(20,21)15-8-4-10-23-15/h1-2,4,6-8,10,12,18H,3,5,9,11H2,(H,17,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=69.1427 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: 0.102337  Sterimol/B1: 2.26832  Sterimol/B2: 3.72176  Sterimol/B3: 5.47711
  Sterimol/B4: 8.4448  Sterimol/L: 15.4104 
 
 Surface and Volume Properties
  Accessible surface: 588.537  Positive charged surface: 342.829  Negative charged surface: 245.709  Volume: 316
  Hydrophobic surface: 476.905  Hydrophilic surface: 111.632
 
 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.