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CHEMDIV-ZINC02487493

 MMsINC code: MMs00880951
Type: Ionized
Formula: C11H14NO4S-
SMILES:   S(CCC(NC(=O)c1occc1C)C(=O)[O-])C
InChI:   InChI=1/C11H15NO4S/c1-7-3-5-16-9(7)10(13)12-8(11(14)15)4-6-17-2/h3,5,8H,4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -2.89299  SlogP: 0.18942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113616  Sterimol/B1: 2.53631  Sterimol/B2: 2.88937  Sterimol/B3: 4.50288
  Sterimol/B4: 7.65501  Sterimol/L: 12.6477 
 
 Surface and Volume Properties
  Accessible surface: 483.388  Positive charged surface: 250.879  Negative charged surface: 232.509  Volume: 232.875
  Hydrophobic surface: 325.618  Hydrophilic surface: 157.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00880950
CHEMDIV-ZINC02487493