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ASINEX-ZINC00811850

 MMsINC code: MMs00175710
Type: Neutral
Formula: C15H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)N(CC)CC)cc1
InChI:   InChI=1/C15H22ClN3O3S/c1-3-17(4-2)15(20)18-9-11-19(12-10-18)23(21,22)14-7-5-13(16)6-8-14/h5-8H,3-4,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.878 g/mol  logS: -2.6378  SlogP: 2.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853024  Sterimol/B1: 3.5505  Sterimol/B2: 3.73223  Sterimol/B3: 4.91619
  Sterimol/B4: 5.45873  Sterimol/L: 17.4114 
 
 Surface and Volume Properties
  Accessible surface: 576.957  Positive charged surface: 335.083  Negative charged surface: 241.874  Volume: 319.5
  Hydrophobic surface: 455.464  Hydrophilic surface: 121.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.