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PUBCHEM-ZINC06257999

 MMsINC code: MMs03643683
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(O)=O)c1ccccc1N
InChI:   InChI=1/C15H16N2O5S/c16-11-8-4-5-9-12(11)23(21,22)17-13(15(19)20)14(18)10-6-2-1-3-7-10/h1-9,13-14,17-18H,16H2,(H,19,20)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -2.50494  SlogP: 0.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190606  Sterimol/B1: 3.49364  Sterimol/B2: 3.67602  Sterimol/B3: 5.16807
  Sterimol/B4: 5.58364  Sterimol/L: 13.3998 
 
 Surface and Volume Properties
  Accessible surface: 513.639  Positive charged surface: 275.068  Negative charged surface: 238.571  Volume: 287.75
  Hydrophobic surface: 319.057  Hydrophilic surface: 194.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03643684
PUBCHEM-ZINC06257999