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ENAMINE-ZINC03356685

MMsINC code: MMs01393149

Type: Ionized
Formula: C18H13ClN2O6S-2
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])cc1C(=O)[O
-]
InChI:   InChI=1/C18H15ClN2O6S/c19-14-6-5-11(8-13(14)17(22)23)28(26,27)21-16(18(24)25)7-10-9-20-15-4-2-1-3-12(10)15/h1-6,8-9,16,20-21H,7H2,(H,22,23)(H,24,25)/p-2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.829 g/mol  logS: -4.56256  SlogP: -0.17573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172976  Sterimol/B1: 2.75428  Sterimol/B2: 3.37812  Sterimol/B3: 6.35661
  Sterimol/B4: 6.72973  Sterimol/L: 16.2589 
 
 Surface and Volume Properties
  Accessible surface: 596.216  Positive charged surface: 240.73  Negative charged surface: 352.941  Volume: 341.5
  Hydrophobic surface: 347.779  Hydrophilic surface: 248.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs01393148
ENAMINE-ZINC03356685