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PUBCHEM-ZINC00336398

 MMsINC code: MMs02657888
Type: Ionized
Formula: C11H11N2O2S-
SMILES:   S\1c2c(N(CCC(=O)[O-])/C/1=N\C)cccc2
InChI:   InChI=1/C11H12N2O2S/c1-12-11-13(7-6-10(14)15)8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,14,15)/p-1/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -2.34445  SlogP: 0.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706263  Sterimol/B1: 2.74171  Sterimol/B2: 2.90889  Sterimol/B3: 3.22236
  Sterimol/B4: 7.07856  Sterimol/L: 11.6267 
 
 Surface and Volume Properties
  Accessible surface: 424.331  Positive charged surface: 226.288  Negative charged surface: 198.043  Volume: 213.375
  Hydrophobic surface: 258.467  Hydrophilic surface: 165.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02657887
PUBCHEM-ZINC00336398