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ASINEX-ZINC04384287

MMsINC code: MMs00328917

Type: Ionized
Formula: C12H10NO2S-
SMILES:   s1c(C(=O)[O-])c(nc1Cc1ccccc1)C
InChI:   InChI=1/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.58542  SlogP: 1.40579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116662  Sterimol/B1: 2.59547  Sterimol/B2: 3.6206  Sterimol/B3: 4.01152
  Sterimol/B4: 5.62677  Sterimol/L: 13.0541 
 
 Surface and Volume Properties
  Accessible surface: 435.287  Positive charged surface: 221.528  Negative charged surface: 213.759  Volume: 214.25
  Hydrophobic surface: 344.697  Hydrophilic surface: 90.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00328916
ASINEX-ZINC04384287