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ASINEX-ZINC03138321

 MMsINC code: MMs00286628
Type: Ionized
Formula: C12H21N2O3S-
SMILES:   S(CCC(NC(=O)NC1CCCCC1)C(=O)[O-])C
InChI:   InChI=1/C12H22N2O3S/c1-18-8-7-10(11(15)16)14-12(17)13-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.98787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -2.52541  SlogP: 0.4899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0558436  Sterimol/B1: 2.35651  Sterimol/B2: 2.94931  Sterimol/B3: 3.20314
  Sterimol/B4: 9.02916  Sterimol/L: 13.5554 
 
 Surface and Volume Properties
  Accessible surface: 520.903  Positive charged surface: 340.016  Negative charged surface: 180.887  Volume: 263.875
  Hydrophobic surface: 347.374  Hydrophilic surface: 173.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00286627
ASINEX-ZINC03138321