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ENAMINE-ZINC06508828

 MMsINC code: MMs01665197
Type: Ionized
Formula: C15H15N2O5S-
SMILES:   S(CC=1NC(=O)NCC=1C(OCC)=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H16N2O5S/c1-2-22-14(20)10-7-16-15(21)17-11(10)8-23-12-6-4-3-5-9(12)13(18)19/h3-6H,2,7-8H2,1H3,(H,18,19)(H2,16,17,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.36 g/mol  logS: -4.1151  SlogP: 0.2722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844631  Sterimol/B1: 2.45864  Sterimol/B2: 2.55794  Sterimol/B3: 5.43053
  Sterimol/B4: 9.77147  Sterimol/L: 13.8779 
 
 Surface and Volume Properties
  Accessible surface: 542.597  Positive charged surface: 307.883  Negative charged surface: 234.714  Volume: 293.25
  Hydrophobic surface: 293.221  Hydrophilic surface: 249.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01665196
ENAMINE-ZINC06508828