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PUBCHEM-ZINC05161260

 MMsINC code: MMs03216678
Type: Tautomer
Formula: C14H15ClN2O7S
SMILES:   ClCC(=O)\C=C(\O)/NC1C2SCC(COC(=O)C)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h2,10,13,16,20H,3-5H2,1H3,(H,22,23)/b9-2+/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.8 g/mol  logS: -2.91917  SlogP: -0.0312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0819891  Sterimol/B1: 3.54159  Sterimol/B2: 4.03098  Sterimol/B3: 4.04475
  Sterimol/B4: 7.55912  Sterimol/L: 15.4247 
 
 Surface and Volume Properties
  Accessible surface: 597.386  Positive charged surface: 319.311  Negative charged surface: 244.18  Volume: 310.375
  Hydrophobic surface: 266.299  Hydrophilic surface: 331.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03216675
PUBCHEM-ZINC05161260