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ASINEX-ZINC00991164

 MMsINC code: MMs00227504
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1
InChI:   InChI=1/C16H18N2O4S2/c19-16(17-11-13-4-2-1-3-5-13)15-10-14(12-23-15)24(20,21)18-6-8-22-9-7-18/h1-5,10,12H,6-9,11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.31062  SlogP: 1.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613969  Sterimol/B1: 3.24826  Sterimol/B2: 3.53271  Sterimol/B3: 4.79718
  Sterimol/B4: 4.86647  Sterimol/L: 18.1021 
 
 Surface and Volume Properties
  Accessible surface: 603.513  Positive charged surface: 348.248  Negative charged surface: 255.265  Volume: 320.625
  Hydrophobic surface: 484.746  Hydrophilic surface: 118.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.