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ASINEX-ZINC00068657

MMsINC code: MMs00068571

Type: Ionized
Formula: C10H9FNO2S-
SMILES:   S1CC(NC1c1ccc(F)cc1)C(=O)[O-]
InChI:   InChI=1/C10H10FNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/p-1/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.251 g/mol  logS: -2.6981  SlogP: 0.3747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108593  Sterimol/B1: 2.55229  Sterimol/B2: 3.90633  Sterimol/B3: 4.04893
  Sterimol/B4: 5.27518  Sterimol/L: 12.7155 
 
 Surface and Volume Properties
  Accessible surface: 399.39  Positive charged surface: 193.852  Negative charged surface: 205.538  Volume: 193
  Hydrophobic surface: 255.994  Hydrophilic surface: 143.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs00068570
ASINEX-ZINC00068657