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ASINEX-ZINC00412916

 MMsINC code: MMs00129836
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C12H16N2O4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8,13H2,(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -1.32402  SlogP: 0.7541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830317  Sterimol/B1: 3.07876  Sterimol/B2: 3.38463  Sterimol/B3: 4.13901
  Sterimol/B4: 5.64312  Sterimol/L: 14.3638 
 
 Surface and Volume Properties
  Accessible surface: 476.283  Positive charged surface: 293.962  Negative charged surface: 182.322  Volume: 246.5
  Hydrophobic surface: 269.431  Hydrophilic surface: 206.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00129837
ASINEX-ZINC00412916