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ASINEX-ZINC00270415

 MMsINC code: MMs00104390
Type: Neutral
Formula: C16H10N2O5S
SMILES:   S=C1NC(=O)C(=Cc2oc(cc2)-c2ccccc2C(O)=O)C(=O)N1
InChI:   InChI=1/C16H10N2O5S/c19-13-11(14(20)18-16(24)17-13)7-8-5-6-12(23-8)9-3-1-2-4-10(9)15(21)22/h1-7H,(H,21,22)(H2,17,18,19,20,24)

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Potential Energy
Epot(MMFF94)=43.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.331 g/mol  logS: -6.18053  SlogP: 1.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163219  Sterimol/B1: 2.43924  Sterimol/B2: 5.1101  Sterimol/B3: 5.46052
  Sterimol/B4: 6.37642  Sterimol/L: 14.7826 
 
 Surface and Volume Properties
  Accessible surface: 538.644  Positive charged surface: 272.918  Negative charged surface: 265.726  Volume: 284.75
  Hydrophobic surface: 258.321  Hydrophilic surface: 280.323
 
 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


MMs00104391
ASINEX-ZINC00270415