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ASINEX-ZINC06680553

 MMsINC code: MMs00444339
Type: Neutral
Formula: C15H22N2O3S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NC1CCCCC1
InChI:   InChI=1/C15H22N2O3S2/c18-15(16-12-6-2-1-3-7-12)14-10-13(11-21-14)22(19,20)17-8-4-5-9-17/h10-12H,1-9H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.484 g/mol  logS: -3.27476  SlogP: 2.5951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641338  Sterimol/B1: 3.19169  Sterimol/B2: 3.58922  Sterimol/B3: 4.56866
  Sterimol/B4: 5.19481  Sterimol/L: 17.5681 
 
 Surface and Volume Properties
  Accessible surface: 570.333  Positive charged surface: 365.934  Negative charged surface: 204.399  Volume: 308.625
  Hydrophobic surface: 473.753  Hydrophilic surface: 96.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.