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OAKWOOD-ZINC02391906

 MMsINC code: MMs02543700
Type: Ionized
Formula: C13H13N2O4S-
SMILES:   s1c2cc(ccc2nc1NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H14N2O4S/c1-13(2,3)19-12(18)15-11-14-8-5-4-7(10(16)17)6-9(8)20-11/h4-6H,1-3H3,(H,16,17)(H,14,15,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -4.16212  SlogP: 2.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337359  Sterimol/B1: 2.37711  Sterimol/B2: 3.24019  Sterimol/B3: 4.9053
  Sterimol/B4: 4.92111  Sterimol/L: 17.1099 
 
 Surface and Volume Properties
  Accessible surface: 515.17  Positive charged surface: 274.754  Negative charged surface: 240.416  Volume: 257.75
  Hydrophobic surface: 300.224  Hydrophilic surface: 214.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02543699
OAKWOOD-ZINC02391906