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ASINEX-ZINC00143427

 MMsINC code: MMs00082047
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H22N2O3S/c1-4-20(5-2)24(22,23)17-12-10-16(11-13-17)19-18(21)15-8-6-14(3)7-9-15/h6-13H,4-5H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -4.39677  SlogP: 3.27782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042006  Sterimol/B1: 2.51411  Sterimol/B2: 2.68529  Sterimol/B3: 5.06594
  Sterimol/B4: 6.07816  Sterimol/L: 18.8857 
 
 Surface and Volume Properties
  Accessible surface: 600.304  Positive charged surface: 353.536  Negative charged surface: 246.768  Volume: 331.125
  Hydrophobic surface: 470.469  Hydrophilic surface: 129.835
 
 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.