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ASINEX-ZINC04008993

 MMsINC code: MMs00295905
Type: Ionized
Formula: C8H17NO4S
SMILES:   S1(=O)(=O)CC([NH2+]CCCOC)C([O-])C1
InChI:   InChI=1/C8H16NO4S/c1-13-4-2-3-9-7-5-14(11,12)6-8(7)10/h7-9H,2-6H2,1H3/q-1/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=0.627574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.293 g/mol  logS: 0.19351  SlogP: -1.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566609  Sterimol/B1: 3.01797  Sterimol/B2: 3.03689  Sterimol/B3: 3.53902
  Sterimol/B4: 4.50814  Sterimol/L: 14.55 
 
 Surface and Volume Properties
  Accessible surface: 431.985  Positive charged surface: 296.121  Negative charged surface: 135.864  Volume: 200.125
  Hydrophobic surface: 295.546  Hydrophilic surface: 136.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00295904
ASINEX-ZINC04008993