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ASINEX-ZINC04071068

 MMsINC code: MMs00301958
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(OC)=O)cc1
InChI:   InChI=1/C18H17ClN2O4S/c1-25-18(22)17(10-12-11-20-16-5-3-2-4-15(12)16)21-26(23,24)14-8-6-13(19)7-9-14/h2-9,11,17,20-21H,10H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.48459  SlogP: 2.88387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135764  Sterimol/B1: 2.51848  Sterimol/B2: 2.585  Sterimol/B3: 4.93622
  Sterimol/B4: 7.8338  Sterimol/L: 16.2264 
 
 Surface and Volume Properties
  Accessible surface: 590.315  Positive charged surface: 315.703  Negative charged surface: 272.067  Volume: 339.125
  Hydrophobic surface: 470.519  Hydrophilic surface: 119.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.