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ENAMINE-ZINC03886285

 MMsINC code: MMs01527812
Type: Ionized
Formula: C8H6ClN2O6S-
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H7ClN2O6S/c9-6-2-1-5(3-7(6)11(14)15)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.663 g/mol  logS: -3.00367  SlogP: -0.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148972  Sterimol/B1: 2.50964  Sterimol/B2: 3.62575  Sterimol/B3: 4.07504
  Sterimol/B4: 6.10749  Sterimol/L: 12.7876 
 
 Surface and Volume Properties
  Accessible surface: 441.995  Positive charged surface: 131.365  Negative charged surface: 310.63  Volume: 208.375
  Hydrophobic surface: 191.311  Hydrophilic surface: 250.684
 
 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:


MMs01527811
ENAMINE-ZINC03886285