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CHEMBLOCK-ZINC04689758

 MMsINC code: MMs00569556
Type: Ionized
Formula: C17H16ClN2O5S-
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)CC(=O)[O-]
InChI:   InChI=1/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(10-17(22)23)12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.39347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.843 g/mol  logS: -4.07271  SlogP: 1.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173574  Sterimol/B1: 2.88654  Sterimol/B2: 4.73189  Sterimol/B3: 5.30666
  Sterimol/B4: 6.14586  Sterimol/L: 15.9584 
 
 Surface and Volume Properties
  Accessible surface: 562.834  Positive charged surface: 260.674  Negative charged surface: 302.16  Volume: 335
  Hydrophobic surface: 364.211  Hydrophilic surface: 198.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00569555
CHEMBLOCK-ZINC04689758