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CHEMDIV-ZINC00076439

 MMsINC code: MMs00830945
Type: Neutral
Formula: C10H9BrFNO2S
SMILES:   Brc1ccc(F)cc1C1SCC(N1)C(O)=O
InChI:   InChI=1/C10H9BrFNO2S/c11-7-2-1-5(12)3-6(7)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.155 g/mol  logS: -3.52804  SlogP: 2.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770864  Sterimol/B1: 2.81854  Sterimol/B2: 3.55381  Sterimol/B3: 3.68799
  Sterimol/B4: 6.02213  Sterimol/L: 12.7431 
 
 Surface and Volume Properties
  Accessible surface: 431.807  Positive charged surface: 178.57  Negative charged surface: 253.238  Volume: 217
  Hydrophobic surface: 290.82  Hydrophilic surface: 140.987
 
 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


MMs00830946
CHEMDIV-ZINC00076439