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ASINEX-ZINC00077889

 MMsINC code: MMs00070513
Type: Ionized
Formula: C10H9FNO2S-
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)/p-1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.827 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: 0.0923432  Sterimol/B1: 2.97011  Sterimol/B2: 3.01386  Sterimol/B3: 4.30469
  Sterimol/B4: 5.03634  Sterimol/L: 12.6874 
 
 Surface and Volume Properties
  Accessible surface: 395.826  Positive charged surface: 180.133  Negative charged surface: 215.693  Volume: 193.25
  Hydrophobic surface: 257.166  Hydrophilic surface: 138.66
 
 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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Parent related molecule:


MMs00070512
ASINEX-ZINC00077889