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CHEMDIV-ZINC06895920

 MMsINC code: MMs01058119
Type: Neutral
Formula: C12H10FNO2S
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)

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Potential Energy
Epot(MMFF94)=35.6805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.281 g/mol  logS: -3.17321  SlogP: 3.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614101  Sterimol/B1: 2.37371  Sterimol/B2: 3.07676  Sterimol/B3: 3.78145
  Sterimol/B4: 4.64777  Sterimol/L: 15.6265 
 
 Surface and Volume Properties
  Accessible surface: 453.67  Positive charged surface: 221.872  Negative charged surface: 231.798  Volume: 218.75
  Hydrophobic surface: 334.391  Hydrophilic surface: 119.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01058120
CHEMDIV-ZINC06895920