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ASINEX-ZINC05016401

 MMsINC code: MMs00436225
Type: Neutral
Formula: C12H11NO4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H11NO4S2/c1-13(19(16,17)11-3-2-8-18-11)10-6-4-9(5-7-10)12(14)15/h2-8H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=74.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -3.05671  SlogP: 2.2714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078263  Sterimol/B1: 2.11085  Sterimol/B2: 2.63748  Sterimol/B3: 4.56784
  Sterimol/B4: 7.51758  Sterimol/L: 13.7553 
 
 Surface and Volume Properties
  Accessible surface: 465.833  Positive charged surface: 219.44  Negative charged surface: 246.392  Volume: 244.125
  Hydrophobic surface: 313.213  Hydrophilic surface: 152.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00436226
ASINEX-ZINC05016401