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ASINEX-ZINC00077889

 MMsINC code: MMs00070512
Type: Neutral
Formula: C10H10FNO2S
SMILES:   S1CC(NC1c1cc(F)ccc1)C(O)=O
InChI:   InChI=1/C10H10FNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.259 g/mol  logS: -2.43765  SlogP: 1.7094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913052  Sterimol/B1: 2.78346  Sterimol/B2: 3.15239  Sterimol/B3: 4.34141
  Sterimol/B4: 4.90913  Sterimol/L: 12.7339 
 
 Surface and Volume Properties
  Accessible surface: 405.303  Positive charged surface: 206.962  Negative charged surface: 198.341  Volume: 194
  Hydrophobic surface: 255.037  Hydrophilic surface: 150.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00070513
ASINEX-ZINC00077889