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NCID-ZINC01726155

 MMsINC code: MMs02349869
Type: Neutral
Formula: C7H15NO5S3
SMILES:   S(S(O)(=O)=O)CCNC1CCS(=O)(=O)CC1
InChI:   InChI=1/C7H15NO5S3/c9-15(10)5-1-7(2-6-15)8-3-4-14-16(11,12)13/h7-8H,1-6H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=0.401748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.397 g/mol  logS: -1.14538  SlogP: -0.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121957  Sterimol/B1: 2.6328  Sterimol/B2: 2.80319  Sterimol/B3: 4.46087
  Sterimol/B4: 4.87538  Sterimol/L: 13.9205 
 
 Surface and Volume Properties
  Accessible surface: 459.817  Positive charged surface: 234.661  Negative charged surface: 225.156  Volume: 219.875
  Hydrophobic surface: 209.55  Hydrophilic surface: 250.267
 
 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: no related molecules available.