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PUBCHEM-ZINC05161279

 MMsINC code: MMs03216732
Type: Ionized
Formula: C14H14ClN2O7S-
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)/p-1/b9-2+/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.792 g/mol  logS: -3.17962  SlogP: -1.3659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863596  Sterimol/B1: 2.71643  Sterimol/B2: 3.9704  Sterimol/B3: 4.5283
  Sterimol/B4: 7.68708  Sterimol/L: 15.5586 
 
 Surface and Volume Properties
  Accessible surface: 606.026  Positive charged surface: 267.136  Negative charged surface: 306.549  Volume: 314.625
  Hydrophobic surface: 256.999  Hydrophilic surface: 349.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03216723
PUBCHEM-ZINC05161279