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PUBCHEM-ZINC05889117

 MMsINC code: MMs03430752
Type: Neutral
Formula: C17H19NO4S3
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(S)CS)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO4S3/c1-12-2-8-16(9-3-12)25(20,21)18-14-6-4-13(5-7-14)17(19)22-10-15(24)11-23/h2-9,15,18,23-24H,10-11H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.54 g/mol  logS: -5.87929  SlogP: 3.18082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0996449  Sterimol/B1: 2.19995  Sterimol/B2: 4.3545  Sterimol/B3: 4.76694
  Sterimol/B4: 8.24294  Sterimol/L: 17.3531 
 
 Surface and Volume Properties
  Accessible surface: 650.043  Positive charged surface: 344.916  Negative charged surface: 305.126  Volume: 348.625
  Hydrophobic surface: 434.16  Hydrophilic surface: 215.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.