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ASINEX-ZINC00808530

 MMsINC code: MMs00174187
Type: Neutral
Formula: C19H15ClN2O6S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3)c(cc2
)C)cc1
InChI:   InChI=1/C19H15ClN2O6S2/c1-13-5-8-18(29(25,26)17-9-6-14(20)7-10-17)12-19(13)30(27,28)21-15-3-2-4-16(11-15)22(23)24/h2-12,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.922 g/mol  logS: -6.69626  SlogP: 4.19022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159257  Sterimol/B1: 2.41645  Sterimol/B2: 4.41651  Sterimol/B3: 4.83265
  Sterimol/B4: 8.25613  Sterimol/L: 17.8177 
 
 Surface and Volume Properties
  Accessible surface: 648.498  Positive charged surface: 228.591  Negative charged surface: 419.907  Volume: 368.75
  Hydrophobic surface: 438.113  Hydrophilic surface: 210.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.