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ASINEX-ZINC04992805

 MMsINC code: MMs00425020
Type: Ionized
Formula: C7H12NO4S-
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)[O-])C
InChI:   InChI=1/C7H13NO4S/c1-13(11,12)8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.242 g/mol  logS: -0.48502  SlogP: -1.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178564  Sterimol/B1: 2.51431  Sterimol/B2: 4.12335  Sterimol/B3: 4.17172
  Sterimol/B4: 4.65454  Sterimol/L: 10.3435 
 
 Surface and Volume Properties
  Accessible surface: 360.24  Positive charged surface: 203.699  Negative charged surface: 156.541  Volume: 172
  Hydrophobic surface: 232.352  Hydrophilic surface: 127.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00425019
ASINEX-ZINC04992805