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CHEMBLOCK-ZINC01088435

 MMsINC code: MMs00515928
Type: Ionized
Formula: C15H12ClN2O4S-
SMILES:   Clc1cc(NC(=O)CCC(=O)[O-])ccc1NC(=O)c1sccc1
InChI:   InChI=1/C15H13ClN2O4S/c16-10-8-9(17-13(19)5-6-14(20)21)3-4-11(10)18-15(22)12-2-1-7-23-12/h1-4,7-8H,5-6H2,(H,17,19)(H,18,22)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.79 g/mol  logS: -4.11805  SlogP: 2.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00356462  Sterimol/B1: 2.37111  Sterimol/B2: 2.37122  Sterimol/B3: 3.92327
  Sterimol/B4: 4.75362  Sterimol/L: 20.5233 
 
 Surface and Volume Properties
  Accessible surface: 574.881  Positive charged surface: 249.24  Negative charged surface: 325.641  Volume: 297.625
  Hydrophobic surface: 395.135  Hydrophilic surface: 179.746
 
 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:


MMs00515927
CHEMBLOCK-ZINC01088435