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NCID-ZINC01683777

 MMsINC code: MMs02317337
Type: Neutral
Formula: C8H15ClN2O5S
SMILES:   ClCCNC(=O)NC(CCS(=O)(=O)C)C(O)=O
InChI:   InChI=1/C8H15ClN2O5S/c1-17(15,16)5-2-6(7(12)13)11-8(14)10-4-3-9/h6H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=1.85575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.736 g/mol  logS: -0.67839  SlogP: -0.5877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667973  Sterimol/B1: 2.11408  Sterimol/B2: 2.82603  Sterimol/B3: 3.91221
  Sterimol/B4: 8.61724  Sterimol/L: 15.0483 
 
 Surface and Volume Properties
  Accessible surface: 504.514  Positive charged surface: 269.78  Negative charged surface: 234.734  Volume: 231.75
  Hydrophobic surface: 220.193  Hydrophilic surface: 284.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02317338
NCID-ZINC01683777