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NCID-ZINC01620315

 MMsINC code: MMs02268538
Type: Ionized
Formula: C10H9FNO3S-
SMILES:   S(CCC(=O)[O-])C(=O)Nc1cc(F)ccc1
InChI:   InChI=1/C10H10FNO3S/c11-7-2-1-3-8(6-7)12-10(15)16-5-4-9(13)14/h1-3,6H,4-5H2,(H,12,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.11221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.25 g/mol  logS: -3.068  SlogP: 1.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085591  Sterimol/B1: 2.37033  Sterimol/B2: 2.37693  Sterimol/B3: 2.53587
  Sterimol/B4: 5.23528  Sterimol/L: 15.9238 
 
 Surface and Volume Properties
  Accessible surface: 439.53  Positive charged surface: 206.966  Negative charged surface: 232.564  Volume: 201.875
  Hydrophobic surface: 263.229  Hydrophilic surface: 176.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02268537
NCID-ZINC01620315