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ALFAAESAR-ZINC00156656

 MMsINC code: MMs00020221
Type: Neutral
Formula: C12H8ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8ClNO4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.718 g/mol  logS: -4.87395  SlogP: 3.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151575  Sterimol/B1: 2.42061  Sterimol/B2: 4.27934  Sterimol/B3: 4.44356
  Sterimol/B4: 4.81803  Sterimol/L: 14.1933 
 
 Surface and Volume Properties
  Accessible surface: 466.781  Positive charged surface: 143.437  Negative charged surface: 323.344  Volume: 234
  Hydrophobic surface: 326.774  Hydrophilic surface: 140.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.