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ASINEX-ZINC00280549

MMsINC code: MMs00107075

Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C13H19NO4S/c1-5-14(6-2)19(17,18)12-8-11(13(15)16)7-9(3)10(12)4/h7-8H,5-6H2,1-4H3,(H,15,16)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.8171  SlogP: 0.69744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182795  Sterimol/B1: 2.49511  Sterimol/B2: 5.12754  Sterimol/B3: 5.27207
  Sterimol/B4: 5.77147  Sterimol/L: 12.9043 
 
 Surface and Volume Properties
  Accessible surface: 484.561  Positive charged surface: 270.25  Negative charged surface: 214.311  Volume: 265.125
  Hydrophobic surface: 315.984  Hydrophilic surface: 168.577
 
 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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MMs00107074
ASINEX-ZINC00280549