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CHEMBLOCK-ZINC04686941

 MMsINC code: MMs00569008
Type: Ionized
Formula: C16H14ClN2O6S-
SMILES:   Clc1ccc([N+](=O)[O-])cc1C(NS(=O)(=O)Cc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C16H15ClN2O6S/c17-14-7-6-12(19(22)23)8-13(14)15(9-16(20)21)18-26(24,25)10-11-4-2-1-3-5-11/h1-8,15,18H,9-10H2,(H,20,21)/p-1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.815 g/mol  logS: -4.59753  SlogP: 1.9108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121152  Sterimol/B1: 4.31906  Sterimol/B2: 4.90151  Sterimol/B3: 5.00431
  Sterimol/B4: 7.75352  Sterimol/L: 14.1497 
 
 Surface and Volume Properties
  Accessible surface: 596.194  Positive charged surface: 237.595  Negative charged surface: 358.598  Volume: 323
  Hydrophobic surface: 387.545  Hydrophilic surface: 208.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00569007
CHEMBLOCK-ZINC04686941