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ASINEX-ZINC00138371

 MMsINC code: MMs00081298
Type: Neutral
Formula: C10H10FNO2S
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)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5294 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: 0.0901439  Sterimol/B1: 2.53633  Sterimol/B2: 2.8102  Sterimol/B3: 4.2794
  Sterimol/B4: 5.23458  Sterimol/L: 12.9837 
 
 Surface and Volume Properties
  Accessible surface: 400.093  Positive charged surface: 206.039  Negative charged surface: 194.054  Volume: 192.75
  Hydrophobic surface: 251.076  Hydrophilic surface: 149.017
 
 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


MMs00081299
ASINEX-ZINC00138371