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PUBCHEM-ZINC05167303

 MMsINC code: MMs03219533
Type: Neutral
Formula: C7H9ClFNO3S
SMILES:   Cl\C=C(/SCC(NC(=O)C)C(O)=O)\F
InChI:   InChI=1/C7H9ClFNO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)/b6-2+/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.67 g/mol  logS: -2.24124  SlogP: 1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667666  Sterimol/B1: 2.08157  Sterimol/B2: 2.40781  Sterimol/B3: 3.36097
  Sterimol/B4: 7.47185  Sterimol/L: 13.1878 
 
 Surface and Volume Properties
  Accessible surface: 428.192  Positive charged surface: 188.597  Negative charged surface: 239.596  Volume: 191
  Hydrophobic surface: 258.034  Hydrophilic surface: 170.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03219534
PUBCHEM-ZINC05167303