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NCID-ZINC01559821

 MMsINC code: MMs02222434
Type: Neutral
Formula: C6H13ClN2O4S
SMILES:   ClCCNS(=O)(=O)CCC(N)C(O)=O
InChI:   InChI=1/C6H13ClN2O4S/c7-2-3-9-14(12,13)4-1-5(8)6(10)11/h5,9H,1-4,8H2,(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=4.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.699 g/mol  logS: -0.05325  SlogP: -1.0534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621175  Sterimol/B1: 3.22341  Sterimol/B2: 3.45181  Sterimol/B3: 3.97191
  Sterimol/B4: 4.60193  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 437.03  Positive charged surface: 237.377  Negative charged surface: 199.653  Volume: 194.375
  Hydrophobic surface: 134.879  Hydrophilic surface: 302.151
 
 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: no related molecules available.