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NCID-ZINC01620312

 MMsINC code: MMs02268532
Type: Ionized
Formula: C10H9FNO3S-
SMILES:   S(CCC(=O)[O-])C(=O)Nc1ccccc1F
InChI:   InChI=1/C10H10FNO3S/c11-7-3-1-2-4-8(7)12-10(15)16-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.47782 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: 0.00859866  Sterimol/B1: 2.37087  Sterimol/B2: 2.377  Sterimol/B3: 2.534
  Sterimol/B4: 5.46044  Sterimol/L: 15.9345 
 
 Surface and Volume Properties
  Accessible surface: 436.813  Positive charged surface: 209.259  Negative charged surface: 227.554  Volume: 206
  Hydrophobic surface: 264.18  Hydrophilic surface: 172.633
 
 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:


MMs02268531
NCID-ZINC01620312