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NCID-ZINC05352488

 MMsINC code: MMs02454346
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S(=O)(=O)(N\N=C(\CC)/C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H14N2O4S/c1-3-10(11(14)15)12-13-18(16,17)9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3,(H,14,15)/b12-10+

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Potential Energy
Epot(MMFF94)=69.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.72243  SlogP: 1.12392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178533  Sterimol/B1: 2.10226  Sterimol/B2: 3.94081  Sterimol/B3: 5.94885
  Sterimol/B4: 6.67038  Sterimol/L: 13.2725 
 
 Surface and Volume Properties
  Accessible surface: 478.377  Positive charged surface: 255.464  Negative charged surface: 222.913  Volume: 235.625
  Hydrophobic surface: 283.461  Hydrophilic surface: 194.916
 
 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


MMs02454347
NCID-ZINC05352488