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ASINEX-ZINC00103785

 MMsINC code: MMs00075585
Type: Neutral
Formula: C15H18N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O3S2/c1-20-14-6-4-13(5-7-14)16-8-10-17(11-9-16)22(18,19)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -3.18442  SlogP: 2.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390693  Sterimol/B1: 3.28018  Sterimol/B2: 3.36451  Sterimol/B3: 4.08033
  Sterimol/B4: 4.66146  Sterimol/L: 18.483 
 
 Surface and Volume Properties
  Accessible surface: 551.93  Positive charged surface: 329.41  Negative charged surface: 222.52  Volume: 300.25
  Hydrophobic surface: 474.639  Hydrophilic surface: 77.291
 
 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.