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NCID-ZINC05496340

MMsINC code: MMs02467748

Type: Neutral
Formula: C5H11NO9S3
SMILES:   S(O)(=O)(=O)C1CC(S(O)(=O)=O)NC(S(O)(=O)=O)C1
InChI:   InChI=1/C5H11NO9S3/c7-16(8,9)3-1-4(17(10,11)12)6-5(2-3)18(13,14)15/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=56.6595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.339 g/mol  logS: 0.26703  SlogP: -3.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188319  Sterimol/B1: 2.91502  Sterimol/B2: 3.25506  Sterimol/B3: 3.62264
  Sterimol/B4: 6.53467  Sterimol/L: 12.1032 
 
 Surface and Volume Properties
  Accessible surface: 427.512  Positive charged surface: 179.663  Negative charged surface: 247.849  Volume: 204.25
  Hydrophobic surface: 76.0091  Hydrophilic surface: 351.5029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02467749
NCID-ZINC05496340