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ASINEX-ZINC02573336

 MMsINC code: MMs00275207
Type: Neutral
Formula: C20H13N3O4S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1O)cccc2
InChI:   InChI=1/C20H13N3O4S/c24-17-11-13(21-19(25)12-5-8-14(9-6-12)23(26)27)7-10-15(17)20-22-16-3-1-2-4-18(16)28-20/h1-11,24H,(H,21,25)

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Potential Energy
Epot(MMFF94)=121.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.407 g/mol  logS: -7.15392  SlogP: 4.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640376  Sterimol/B1: 2.30603  Sterimol/B2: 2.7415  Sterimol/B3: 2.93368
  Sterimol/B4: 6.01504  Sterimol/L: 21.8602 
 
 Surface and Volume Properties
  Accessible surface: 626.972  Positive charged surface: 293.632  Negative charged surface: 333.339  Volume: 335.375
  Hydrophobic surface: 447.262  Hydrophilic surface: 179.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.