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ASINEX-ZINC00837381

 MMsINC code: MMs00187156
Type: Neutral
Formula: C17H18ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cccnc1
InChI:   InChI=1/C17H18ClN3O3S/c18-16-7-6-14(25(23,24)21-9-2-1-3-10-21)11-15(16)17(22)20-13-5-4-8-19-12-13/h4-8,11-12H,1-3,9-10H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -3.49873  SlogP: 3.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658855  Sterimol/B1: 2.37816  Sterimol/B2: 3.87246  Sterimol/B3: 5.23471
  Sterimol/B4: 7.14158  Sterimol/L: 16.6156 
 
 Surface and Volume Properties
  Accessible surface: 595.214  Positive charged surface: 367.862  Negative charged surface: 227.352  Volume: 327.875
  Hydrophobic surface: 497.947  Hydrophilic surface: 97.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.