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ASINEX-ZINC00855876

 MMsINC code: MMs00194963
Type: Ionized
Formula: C20H13BrClN2O5S-
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc(ccc3)C(=O)[O-])c(Cl)cc2)cc
1
InChI:   InChI=1/C20H14BrClN2O5S/c21-13-4-6-14(7-5-13)24-30(28,29)16-8-9-18(22)17(11-16)19(25)23-15-3-1-2-12(10-15)20(26)27/h1-11,24H,(H,23,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.756 g/mol  logS: -7.07124  SlogP: 3.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175499  Sterimol/B1: 3.01336  Sterimol/B2: 4.26427  Sterimol/B3: 6.60545
  Sterimol/B4: 7.80527  Sterimol/L: 15.0623 
 
 Surface and Volume Properties
  Accessible surface: 657.81  Positive charged surface: 237.637  Negative charged surface: 420.173  Volume: 387.25
  Hydrophobic surface: 461.844  Hydrophilic surface: 195.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00194962
ASINEX-ZINC00855876