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ENAMINE-ZINC03313890

 MMsINC code: MMs01365667
Type: Ionized
Formula: C14H13N2O5S2-
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)=O
InChI:   InChI=1/C14H14N2O5S2/c15-23(19,20)12-3-1-11(2-4-12)16-13(17)8-21-14(18)7-10-5-6-22-9-10/h1-6,9H,7-8H2,(H3,15,16,17,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.72926  SlogP: 1.44407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.027134  Sterimol/B1: 2.71973  Sterimol/B2: 3.63526  Sterimol/B3: 3.69357
  Sterimol/B4: 4.89132  Sterimol/L: 20.044 
 
 Surface and Volume Properties
  Accessible surface: 588.263  Positive charged surface: 265.463  Negative charged surface: 322.801  Volume: 294.125
  Hydrophobic surface: 395.059  Hydrophilic surface: 193.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01365666
ENAMINE-ZINC03313890