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PUBCHEM-ZINC06258011

 MMsINC code: MMs03643696
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)=69.1207 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: 0.214694  Sterimol/B1: 2.50722  Sterimol/B2: 3.84643  Sterimol/B3: 4.37959
  Sterimol/B4: 6.2662  Sterimol/L: 13.8305 
 
 Surface and Volume Properties
  Accessible surface: 514.746  Positive charged surface: 282.145  Negative charged surface: 232.6  Volume: 289.125
  Hydrophobic surface: 323.484  Hydrophilic surface: 191.262
 
 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


MMs03643697
PUBCHEM-ZINC06258011