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ASINEX-ZINC05017989

 MMsINC code: MMs00437016
Type: Ionized
Formula: C11H16N2O4S-2
SMILES:   S=C(NC1CCCCC1)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H18N2O4S/c14-9(15)6-8(10(16)17)13-11(18)12-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,14,15)(H,16,17)(H2,12,13,18)/p-2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -2.68661  SlogP: -1.9583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101614  Sterimol/B1: 3.59728  Sterimol/B2: 3.81472  Sterimol/B3: 4.12953
  Sterimol/B4: 5.12768  Sterimol/L: 13.8961 
 
 Surface and Volume Properties
  Accessible surface: 489.03  Positive charged surface: 275.987  Negative charged surface: 213.043  Volume: 243.5
  Hydrophobic surface: 260.169  Hydrophilic surface: 228.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs00437015
ASINEX-ZINC05017989