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ASINEX-ZINC00048941

 MMsINC code: MMs00064546
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H15N3O4S2/c1-7(2)6-9(12(16)17)15-21(18,19)10-5-3-4-8-11(10)14-20-13-8/h3-5,7,9,15H,6H2,1-2H3,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -3.28787  SlogP: 1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122328  Sterimol/B1: 3.18847  Sterimol/B2: 4.11869  Sterimol/B3: 4.60615
  Sterimol/B4: 5.10805  Sterimol/L: 13.8738 
 
 Surface and Volume Properties
  Accessible surface: 483.005  Positive charged surface: 283.666  Negative charged surface: 199.339  Volume: 269.75
  Hydrophobic surface: 234.557  Hydrophilic surface: 248.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00064547
ASINEX-ZINC00048941