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NCID-ZINC01871937

 MMsINC code: MMs02376589
Type: Neutral
Formula: C9H13NO7S3
SMILES:   S(=O)(=O)(N(S(=O)(=O)C)c1ccccc1OS(=O)(=O)C)C
InChI:   InChI=1/C9H13NO7S3/c1-18(11,12)10(19(2,13)14)8-6-4-5-7-9(8)17-20(3,15)16/h4-7H,1-3H3

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Potential Energy
Epot(MMFF94)=77.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.401 g/mol  logS: -1.61343  SlogP: -0.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243159  Sterimol/B1: 2.20509  Sterimol/B2: 4.26856  Sterimol/B3: 6.1051
  Sterimol/B4: 6.1144  Sterimol/L: 11.2183 
 
 Surface and Volume Properties
  Accessible surface: 455.023  Positive charged surface: 201.099  Negative charged surface: 253.924  Volume: 250.875
  Hydrophobic surface: 307.134  Hydrophilic surface: 147.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.