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ASINEX-ZINC00048941

 MMsINC code: MMs00064547
Type: Ionized
Formula: C12H14N3O4S2-
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)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.393 g/mol  logS: -3.54832  SlogP: 0.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127493  Sterimol/B1: 3.80248  Sterimol/B2: 3.97527  Sterimol/B3: 4.4641
  Sterimol/B4: 5.94455  Sterimol/L: 14.1425 
 
 Surface and Volume Properties
  Accessible surface: 494.064  Positive charged surface: 272.587  Negative charged surface: 221.478  Volume: 272.5
  Hydrophobic surface: 237.139  Hydrophilic surface: 256.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00064546
ASINEX-ZINC00048941