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ENAMINE-ZINC03367780

 MMsINC code: MMs01399700
Type: Neutral
Formula: C17H15ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O
InChI:   InChI=1/C17H15ClN2O6S/c1-10(21)11-3-2-4-13(7-11)20-16(22)9-26-17(23)12-5-6-14(18)15(8-12)27(19,24)25/h2-8H,9H2,1H3,(H,20,22)(H2,19,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.834 g/mol  logS: -5.03621  SlogP: 1.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019285  Sterimol/B1: 2.53445  Sterimol/B2: 2.7882  Sterimol/B3: 3.52947
  Sterimol/B4: 7.25235  Sterimol/L: 19.2373 
 
 Surface and Volume Properties
  Accessible surface: 643.375  Positive charged surface: 321.753  Negative charged surface: 321.622  Volume: 335.625
  Hydrophobic surface: 395.886  Hydrophilic surface: 247.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01399701
ENAMINE-ZINC03367780