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ASINEX-ZINC00290386

 MMsINC code: MMs00110405
Type: Neutral
Formula: C16H11N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C16H11N3O4S/c20-14-9-5-1-2-6-10(9)18-16(21)13(14)15-17-11-7-3-4-8-12(11)24(22,23)19-15/h1-8H,(H,17,19)(H2,18,20,21)

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Potential Energy
Epot(MMFF94)=23.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -4.39151  SlogP: 1.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509809  Sterimol/B1: 2.73036  Sterimol/B2: 3.30801  Sterimol/B3: 3.40477
  Sterimol/B4: 6.14336  Sterimol/L: 16.3439 
 
 Surface and Volume Properties
  Accessible surface: 518.911  Positive charged surface: 264.178  Negative charged surface: 254.734  Volume: 279.625
  Hydrophobic surface: 334.798  Hydrophilic surface: 184.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.