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ENAMINE-ZINC06800754

MMsINC code: MMs01700024

Type: Ionized
Formula: C12H8ClN2O5S-
SMILES:   Clc1cnccc1NS(=O)(=O)c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C12H9ClN2O5S/c13-9-6-14-4-3-10(9)15-21(19,20)7-1-2-11(16)8(5-7)12(17)18/h1-6,16H,(H,14,15)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.724 g/mol  logS: -2.39077  SlogP: 0.6049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327057  Sterimol/B1: 3.33221  Sterimol/B2: 4.48707  Sterimol/B3: 4.70569
  Sterimol/B4: 6.44564  Sterimol/L: 10.7485 
 
 Surface and Volume Properties
  Accessible surface: 454.585  Positive charged surface: 198.721  Negative charged surface: 255.864  Volume: 249.75
  Hydrophobic surface: 244.501  Hydrophilic surface: 210.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01700023
ENAMINE-ZINC06800754