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ASINEX-ZINC00921751

 MMsINC code: MMs00221507
Type: Neutral
Formula: C17H25ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCCCC2)cc1
InChI:   InChI=1/C17H25ClN2O2S/c18-14-8-10-15(11-9-14)23(21,22)19-16-6-2-3-7-17(16)20-12-4-1-5-13-20/h8-11,16-17,19H,1-7,12-13H2/t16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.918 g/mol  logS: -3.56511  SlogP: 3.4154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269266  Sterimol/B1: 3.5974  Sterimol/B2: 3.88907  Sterimol/B3: 5.27382
  Sterimol/B4: 7.39879  Sterimol/L: 13.1583 
 
 Surface and Volume Properties
  Accessible surface: 529.616  Positive charged surface: 329.045  Negative charged surface: 200.571  Volume: 329.625
  Hydrophobic surface: 455.19  Hydrophilic surface: 74.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00221508
ASINEX-ZINC00921751