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ASINEX-ZINC03035136

 MMsINC code: MMs00283944
Type: Ionized
Formula: C7H12NO5S-
SMILES:   S1(=O)(=O)CC([NH2+]CCC(=O)[O-])C([O-])C1
InChI:   InChI=1/C7H12NO5S/c9-6-4-14(12,13)3-5(6)8-2-1-7(10)11/h5-6,8H,1-4H2,(H,10,11)/q-1/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.241 g/mol  logS: 0.39971  SlogP: -3.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961938  Sterimol/B1: 2.46538  Sterimol/B2: 2.78299  Sterimol/B3: 3.34954
  Sterimol/B4: 5.61425  Sterimol/L: 12.7206 
 
 Surface and Volume Properties
  Accessible surface: 386.354  Positive charged surface: 193.227  Negative charged surface: 193.127  Volume: 177.25
  Hydrophobic surface: 164.502  Hydrophilic surface: 221.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00283943
ASINEX-ZINC03035136