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ENAMINE-ZINC02634437

 MMsINC code: MMs01264558
Type: Ionized
Formula: C8H7NO5S-2
SMILES:   S1CC(N2C1(CCC2=O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H9NO5S/c10-5-1-2-8(7(13)14)9(5)4(3-15-8)6(11)12/h4H,1-3H2,(H,11,12)(H,13,14)/p-2/t4-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=86.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.212 g/mol  logS: -1.59891  SlogP: -3.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2696  Sterimol/B1: 3.53354  Sterimol/B2: 3.53577  Sterimol/B3: 3.55993
  Sterimol/B4: 4.89637  Sterimol/L: 9.88102 
 
 Surface and Volume Properties
  Accessible surface: 357.664  Positive charged surface: 157.61  Negative charged surface: 200.055  Volume: 176.875
  Hydrophobic surface: 137.615  Hydrophilic surface: 220.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs01264557
ENAMINE-ZINC02634437