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ASINEX-ZINC00615416

MMsINC code: MMs00141169

Type: Ionized
Formula: C10H10NO4S-
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)[O-])C
InChI:   InChI=1/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.71216  SlogP: -0.62783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108125  Sterimol/B1: 2.0392  Sterimol/B2: 2.70868  Sterimol/B3: 4.24633
  Sterimol/B4: 5.53754  Sterimol/L: 12.3362 
 
 Surface and Volume Properties
  Accessible surface: 401.872  Positive charged surface: 191.115  Negative charged surface: 210.757  Volume: 201.5
  Hydrophobic surface: 242.94  Hydrophilic surface: 158.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00141168
ASINEX-ZINC00615416