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CHEMBLOCK-ZINC04418139

 MMsINC code: MMs00551234
Type: Ionized
Formula: C13H14NO4S-
SMILES:   s1c(ccc1C(=O)NCCC(=O)[O-])C#CC(O)(C)C
InChI:   InChI=1/C13H15NO4S/c1-13(2,18)7-5-9-3-4-10(19-9)12(17)14-8-6-11(15)16/h3-4,18H,6,8H2,1-2H3,(H,14,17)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=0.161047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.98249  SlogP: -0.259692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220056  Sterimol/B1: 2.60151  Sterimol/B2: 2.85667  Sterimol/B3: 3.63355
  Sterimol/B4: 7.28829  Sterimol/L: 17.5206 
 
 Surface and Volume Properties
  Accessible surface: 539.97  Positive charged surface: 289.809  Negative charged surface: 250.161  Volume: 255.375
  Hydrophobic surface: 318.027  Hydrophilic surface: 221.943
 
 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:


MMs00551233
CHEMBLOCK-ZINC04418139