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ALFAAESAR-ZINC00406428

 MMsINC code: MMs00021048
Type: Ionized
Formula: C10H8NO2S-
SMILES:   S(=O)([O-])(=[NH])c1cc2c(cc1)cccc2
InChI:   InChI=1/C10H8NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H-,11,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -3.51376  SlogP: 1.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431177  Sterimol/B1: 2.95934  Sterimol/B2: 3.22076  Sterimol/B3: 4.05131
  Sterimol/B4: 4.31879  Sterimol/L: 11.8264 
 
 Surface and Volume Properties
  Accessible surface: 379.7  Positive charged surface: 150.08  Negative charged surface: 219.351  Volume: 180.75
  Hydrophobic surface: 275.661  Hydrophilic surface: 104.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs00021047
ALFAAESAR-ZINC00406428