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PUBCHEM-ZINC06403329

 MMsINC code: MMs03707943
Type: Neutral
Formula: C17H17NO2S3
SMILES:   s1c(ccc1-c1sccc1)-c1sc(cc1)CC(N)C(OCC)=O
InChI:   InChI=1/C17H17NO2S3/c1-2-20-17(19)12(18)10-11-5-6-15(22-11)16-8-7-14(23-16)13-4-3-9-21-13/h3-9,12H,2,10,18H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.526 g/mol  logS: -5.68878  SlogP: 4.63797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013235  Sterimol/B1: 2.2155  Sterimol/B2: 2.99305  Sterimol/B3: 3.07652
  Sterimol/B4: 5.36438  Sterimol/L: 22.0103 
 
 Surface and Volume Properties
  Accessible surface: 622.633  Positive charged surface: 335.581  Negative charged surface: 287.052  Volume: 329.375
  Hydrophobic surface: 519.258  Hydrophilic surface: 103.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.