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NCID-ZINC01756030

 MMsINC code: MMs02364638
Type: Neutral
Formula: C12H17NO3S2
SMILES:   S(=O)(=O)(NCCC)c1ccc(cc1)C(=S)OCC
InChI:   InChI=1/C12H17NO3S2/c1-3-9-13-18(14,15)11-7-5-10(6-8-11)12(17)16-4-2/h5-8,13H,3-4,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=32.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.404 g/mol  logS: -3.71406  SlogP: 2.0869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628493  Sterimol/B1: 1.98556  Sterimol/B2: 2.86354  Sterimol/B3: 4.20745
  Sterimol/B4: 7.79857  Sterimol/L: 14.9619 
 
 Surface and Volume Properties
  Accessible surface: 532.416  Positive charged surface: 306.403  Negative charged surface: 226.014  Volume: 262.625
  Hydrophobic surface: 337.223  Hydrophilic surface: 195.193
 
 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: no related molecules available.