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ENAMINE-ZINC04218463

 MMsINC code: MMs01535416
Type: Ionized
Formula: C9H13N2O4S-
SMILES:   S(=O)(=O)(N(CC)CC)c1cc([nH]c1)C(=O)[O-]
InChI:   InChI=1/C9H14N2O4S/c1-3-11(4-2)16(14,15)7-5-8(9(12)13)10-6-7/h5-6,10H,3-4H2,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.49947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -0.77885  SlogP: -0.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222334  Sterimol/B1: 2.27144  Sterimol/B2: 2.28508  Sterimol/B3: 5.96902
  Sterimol/B4: 5.9765  Sterimol/L: 12.2859 
 
 Surface and Volume Properties
  Accessible surface: 424.831  Positive charged surface: 229.66  Negative charged surface: 195.171  Volume: 211
  Hydrophobic surface: 187.844  Hydrophilic surface: 236.987
 
 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:


MMs01535415
ENAMINE-ZINC04218463