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CHEMSTAR-ZINC03164632

 MMsINC code: MMs01085231
Type: Ionized
Formula: C7H7FNO2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1F)C
InChI:   InChI=1/C7H7FNO2S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,1H3,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.202 g/mol  logS: -2.40478  SlogP: 1.10572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066765  Sterimol/B1: 3.12263  Sterimol/B2: 3.32624  Sterimol/B3: 3.34825
  Sterimol/B4: 5.40883  Sterimol/L: 10.4292 
 
 Surface and Volume Properties
  Accessible surface: 343.236  Positive charged surface: 138.271  Negative charged surface: 204.964  Volume: 150.125
  Hydrophobic surface: 236.785  Hydrophilic surface: 106.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs01085230
CHEMSTAR-ZINC03164632