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ASINEX-ZINC02182322

 MMsINC code: MMs00264612
Type: Neutral
Formula: C12H11N3O4S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)C=1NC(=O)C=C(N=1)N
InChI:   InChI=1/C12H11N3O4S/c13-10-4-11(19)15-12(14-10)20-5-9(18)6-1-2-7(16)8(17)3-6/h1-4,16-17H,5H2,(H3,13,14,15,19)

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Potential Energy
Epot(MMFF94)=17.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.303 g/mol  logS: -3.13591  SlogP: 0.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562163  Sterimol/B1: 2.31018  Sterimol/B2: 2.43845  Sterimol/B3: 3.6198
  Sterimol/B4: 5.17601  Sterimol/L: 15.8948 
 
 Surface and Volume Properties
  Accessible surface: 498.2  Positive charged surface: 284.434  Negative charged surface: 213.766  Volume: 246.125
  Hydrophobic surface: 169.503  Hydrophilic surface: 328.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.