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PUBCHEM-ZINC06882650

 MMsINC code: MMs03886575
Type: Neutral
Formula: C12H11NO5S3
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(CCS(O)(=O)=O)C1=S
InChI:   InChI=1/C12H11NO5S3/c14-9-3-1-2-8(6-9)7-10-11(15)13(12(19)20-10)4-5-21(16,17)18/h1-3,6-7,14H,4-5H2,(H,16,17,18)/b10-7+

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Potential Energy
Epot(MMFF94)=34.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.42 g/mol  logS: -3.89655  SlogP: 0.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960783  Sterimol/B1: 2.38276  Sterimol/B2: 3.38781  Sterimol/B3: 4.79209
  Sterimol/B4: 6.74233  Sterimol/L: 14.5157 
 
 Surface and Volume Properties
  Accessible surface: 523.724  Positive charged surface: 226.241  Negative charged surface: 297.483  Volume: 270.625
  Hydrophobic surface: 226.373  Hydrophilic surface: 297.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03886576
PUBCHEM-ZINC06882650