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ASINEX-ZINC00899713

 MMsINC code: MMs00212221
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1occc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H18N2O4S/c22-19(18-6-3-13-25-18)20-9-11-21(12-10-20)26(23,24)17-8-7-15-4-1-2-5-16(15)14-17/h1-8,13-14H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.91121  SlogP: 2.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984769  Sterimol/B1: 2.50589  Sterimol/B2: 3.66137  Sterimol/B3: 5.37797
  Sterimol/B4: 6.31452  Sterimol/L: 17.3321 
 
 Surface and Volume Properties
  Accessible surface: 596.182  Positive charged surface: 322.133  Negative charged surface: 262.977  Volume: 332.25
  Hydrophobic surface: 507.161  Hydrophilic surface: 89.021
 
 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.