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PUBCHEM-ZINC02879347

 MMsINC code: MMs02951742
Type: Neutral
Formula: C13H21NO2S3
SMILES:   S(C)c1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChI:   InChI=1/C13H21NO2S3/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=32.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.514 g/mol  logS: -4.21777  SlogP: 3.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724905  Sterimol/B1: 2.19624  Sterimol/B2: 4.33632  Sterimol/B3: 5.58401
  Sterimol/B4: 6.21503  Sterimol/L: 15.8278 
 
 Surface and Volume Properties
  Accessible surface: 564.429  Positive charged surface: 304.201  Negative charged surface: 260.228  Volume: 295.75
  Hydrophobic surface: 359.447  Hydrophilic surface: 204.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.