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NCID-ZINC01677744

 MMsINC code: MMs02312696
Type: Ionized
Formula: C11H14NO5S-
SMILES:   S(=O)(=O)(NC(C(O)C)C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C11H15NO5S/c1-8(13)10(11(14)15)12-18(16,17)7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15)/p-1/t8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -1.54786  SlogP: -1.1283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070663  Sterimol/B1: 2.9776  Sterimol/B2: 3.64903  Sterimol/B3: 4.15152
  Sterimol/B4: 4.74169  Sterimol/L: 14.613 
 
 Surface and Volume Properties
  Accessible surface: 464.978  Positive charged surface: 237.342  Negative charged surface: 227.636  Volume: 234.375
  Hydrophobic surface: 271.125  Hydrophilic surface: 193.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02312695
NCID-ZINC01677744