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PUBCHEM-ZINC05888630

 MMsINC code: MMs03430465
Type: Ionized
Formula: C9H13FNO3S-
SMILES:   SCC(C(=O)N1CC(F)CC1C(=O)[O-])C
InChI:   InChI=1/C9H14FNO3S/c1-5(4-15)8(12)11-3-6(10)2-7(11)9(13)14/h5-7,15H,2-4H2,1H3,(H,13,14)/p-1/t5-,6+,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.271 g/mol  logS: -1.65986  SlogP: -0.3389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171692  Sterimol/B1: 1.98418  Sterimol/B2: 3.78912  Sterimol/B3: 4.79936
  Sterimol/B4: 4.97048  Sterimol/L: 12.0412 
 
 Surface and Volume Properties
  Accessible surface: 415.922  Positive charged surface: 224.63  Negative charged surface: 191.292  Volume: 201.375
  Hydrophobic surface: 206.8  Hydrophilic surface: 209.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03430464
PUBCHEM-ZINC05888630