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CHEMBLOCK-ZINC01555313

 MMsINC code: MMs00528407
Type: Ionized
Formula: C6H2ClN2O7S-
SMILES:   Clc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H3ClN2O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.608 g/mol  logS: -3.82122  SlogP: 1.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972431  Sterimol/B1: 2.89329  Sterimol/B2: 3.19305  Sterimol/B3: 3.65725
  Sterimol/B4: 6.09213  Sterimol/L: 10.5192 
 
 Surface and Volume Properties
  Accessible surface: 394.222  Positive charged surface: 47.872  Negative charged surface: 346.35  Volume: 176.375
  Hydrophobic surface: 119.48  Hydrophilic surface: 274.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00528406
CHEMBLOCK-ZINC01555313