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PUBCHEM-ZINC06855228

 MMsINC code: MMs03875045
Type: Neutral
Formula: C9H19ClN2O4S
SMILES:   ClCCN1CCN(CC1)CC(O)CS(O)(=O)=O
InChI:   InChI=1/C9H19ClN2O4S/c10-1-2-11-3-5-12(6-4-11)7-9(13)8-17(14,15)16/h9,13H,1-8H2,(H,14,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.78 g/mol  logS: -0.11845  SlogP: -1.4742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0587307  Sterimol/B1: 2.42299  Sterimol/B2: 3.16812  Sterimol/B3: 3.47139
  Sterimol/B4: 5.19541  Sterimol/L: 17.2367 
 
 Surface and Volume Properties
  Accessible surface: 493.691  Positive charged surface: 312.233  Negative charged surface: 181.458  Volume: 242.75
  Hydrophobic surface: 262.246  Hydrophilic surface: 231.445
 
 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.