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ACROSORGANICS-ZINC04216565

 MMsINC code: MMs00016736
Type: Neutral
Formula: C16H10N2O8S2
SMILES:   S(O)(=O)(=O)c1cc2c(N\C(=C\3/Nc4c(cc(S(O)(=O)=O)cc4)C/3=O)\C2
=O)cc1
InChI:   InChI=1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13+

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Potential Energy
Epot(MMFF94)=93.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.394 g/mol  logS: -4.4167  SlogP: 0.1768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00971158  Sterimol/B1: 2.83538  Sterimol/B2: 3.03545  Sterimol/B3: 3.04404
  Sterimol/B4: 5.88957  Sterimol/L: 19.3909 
 
 Surface and Volume Properties
  Accessible surface: 592.593  Positive charged surface: 260.442  Negative charged surface: 332.151  Volume: 311.75
  Hydrophobic surface: 246.034  Hydrophilic surface: 346.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs00016737
ACROSORGANICS-ZINC04216565