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IFLAB-ZINC03865792

 MMsINC code: MMs02005772
Type: Ionized
Formula: C7H11N2O5S-
SMILES:   S1(=O)(=O)CC(NC(=O)NCC(=O)[O-])CC1
InChI:   InChI=1/C7H12N2O5S/c10-6(11)3-8-7(12)9-5-1-2-15(13,14)4-5/h5H,1-4H2,(H,10,11)(H2,8,9,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.24 g/mol  logS: -0.3224  SlogP: -2.7774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755423  Sterimol/B1: 2.34631  Sterimol/B2: 2.93213  Sterimol/B3: 3.72119
  Sterimol/B4: 5.0708  Sterimol/L: 13.2653 
 
 Surface and Volume Properties
  Accessible surface: 413.739  Positive charged surface: 224.535  Negative charged surface: 189.204  Volume: 184.75
  Hydrophobic surface: 178.033  Hydrophilic surface: 235.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02005771
IFLAB-ZINC03865792