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ASINEX-ZINC00826791

 MMsINC code: MMs00183387
Type: Neutral
Formula: C16H16ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1
InChI:   InChI=1/C16H16ClN3O4S/c17-15-4-3-13(25(22,23)20-6-8-24-9-7-20)10-14(15)16(21)19-12-2-1-5-18-11-12/h1-5,10-11H,6-9H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.84 g/mol  logS: -3.03606  SlogP: 2.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062865  Sterimol/B1: 2.3301  Sterimol/B2: 4.29014  Sterimol/B3: 5.08613
  Sterimol/B4: 6.87441  Sterimol/L: 16.6325 
 
 Surface and Volume Properties
  Accessible surface: 582.337  Positive charged surface: 367.369  Negative charged surface: 214.969  Volume: 319.625
  Hydrophobic surface: 471.737  Hydrophilic surface: 110.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.