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ASINEX-ZINC00470026

 MMsINC code: MMs00136357
Type: Neutral
Formula: C13H17ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C13H17ClN2O3S/c14-10-5-7-12(8-6-10)20(18,19)15-9-13(17)16-11-3-1-2-4-11/h5-8,11,15H,1-4,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.809 g/mol  logS: -3.08564  SlogP: 1.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894762  Sterimol/B1: 2.53739  Sterimol/B2: 4.52505  Sterimol/B3: 4.56513
  Sterimol/B4: 5.69078  Sterimol/L: 15.5887 
 
 Surface and Volume Properties
  Accessible surface: 538.905  Positive charged surface: 292.379  Negative charged surface: 246.527  Volume: 273.875
  Hydrophobic surface: 414.005  Hydrophilic surface: 124.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.