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CHEMDIV-ZINC00258688

 MMsINC code: MMs00847012
Type: Neutral
Formula: C13H10ClFO3S
SMILES:   Clc1cccc(F)c1CSCc1oc(cc1)C(O)=O
InChI:   InChI=1/C13H10ClFO3S/c14-10-2-1-3-11(15)9(10)7-19-6-8-4-5-12(18-8)13(16)17/h1-5H,6-7H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=36.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.737 g/mol  logS: -5.02138  SlogP: 4.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687463  Sterimol/B1: 2.14512  Sterimol/B2: 3.53793  Sterimol/B3: 4.57987
  Sterimol/B4: 5.37066  Sterimol/L: 15.6331 
 
 Surface and Volume Properties
  Accessible surface: 510.919  Positive charged surface: 239.721  Negative charged surface: 271.198  Volume: 247.25
  Hydrophobic surface: 361.511  Hydrophilic surface: 149.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00847013
CHEMDIV-ZINC00258688