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IFLAB-ZINC02457127

 MMsINC code: MMs01990258
Type: Neutral
Formula: C9H17ClN2O5S
SMILES:   ClCC(=O)N1CCN(CC1)CC(O)CS(O)(=O)=O
InChI:   InChI=1/C9H17ClN2O5S/c10-5-9(14)12-3-1-11(2-4-12)6-8(13)7-18(15,16)17/h8,13H,1-7H2,(H,15,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=52.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.763 g/mol  logS: -0.28714  SlogP: -1.9476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596555  Sterimol/B1: 2.75031  Sterimol/B2: 2.89603  Sterimol/B3: 3.69344
  Sterimol/B4: 4.81293  Sterimol/L: 17.0336 
 
 Surface and Volume Properties
  Accessible surface: 496.961  Positive charged surface: 296.05  Negative charged surface: 200.911  Volume: 243.25
  Hydrophobic surface: 235.461  Hydrophilic surface: 261.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.