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CHEMDIV-ZINC06895920

 MMsINC code: MMs01058120
Type: Ionized
Formula: C12H9FNO2S-
SMILES:   s1c(ccc1C(=O)[O-])CNc1ccc(F)cc1
InChI:   InChI=1/C12H10FNO2S/c13-8-1-3-9(4-2-8)14-7-10-5-6-11(17-10)12(15)16/h1-6,14H,7H2,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=36.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.273 g/mol  logS: -3.43366  SlogP: 2.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584677  Sterimol/B1: 2.43972  Sterimol/B2: 3.71904  Sterimol/B3: 3.98689
  Sterimol/B4: 4.84251  Sterimol/L: 15.7314 
 
 Surface and Volume Properties
  Accessible surface: 453.957  Positive charged surface: 198.72  Negative charged surface: 255.237  Volume: 216.625
  Hydrophobic surface: 343.032  Hydrophilic surface: 110.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs01058119
CHEMDIV-ZINC06895920