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NANOSIN-ZINC04696571

 MMsINC code: MMs02209447
Type: Neutral
Formula: C16H16N2O4S
SMILES:   S(=O)(=O)(\N=C(\NC(C(O)=O)C)/c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O4S/c1-12(16(19)20)17-15(13-8-4-2-5-9-13)18-23(21,22)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -3.99578  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132317  Sterimol/B1: 2.48492  Sterimol/B2: 2.49509  Sterimol/B3: 5.00985
  Sterimol/B4: 8.07617  Sterimol/L: 14.4731 
 
 Surface and Volume Properties
  Accessible surface: 565.413  Positive charged surface: 289.443  Negative charged surface: 275.97  Volume: 295.875
  Hydrophobic surface: 404.932  Hydrophilic surface: 160.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02209448
NANOSIN-ZINC04696571