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CHEMDIV-ZINC00125445

 MMsINC code: MMs00834023
Type: Neutral
Formula: C10H12N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C10H12N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17)

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Potential Energy
Epot(MMFF94)=6.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.281 g/mol  logS: -1.57326  SlogP: 0.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296636  Sterimol/B1: 2.82931  Sterimol/B2: 3.0634  Sterimol/B3: 3.3835
  Sterimol/B4: 4.81438  Sterimol/L: 16.6367 
 
 Surface and Volume Properties
  Accessible surface: 474.237  Positive charged surface: 264.546  Negative charged surface: 209.691  Volume: 223.125
  Hydrophobic surface: 203.365  Hydrophilic surface: 270.872
 
 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


MMs00834024
CHEMDIV-ZINC00125445