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ASINEX-ZINC02288457

MMsINC code: MMs00267689

Type: Ionized
Formula: C19H22N2O3S
SMILES:   S(=O)(=O)([O-])CCC[n+]1c2cc(ccc2n(CC)c1C)-c1ccccc1
InChI:   InChI=1/C19H22N2O3S/c1-3-20-15(2)21(12-7-13-25(22,23)24)19-14-17(10-11-18(19)20)16-8-5-4-6-9-16/h4-6,8-11,14H,3,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.60793  SlogP: 3.39222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100287  Sterimol/B1: 2.3554  Sterimol/B2: 3.17538  Sterimol/B3: 4.24393
  Sterimol/B4: 12.129  Sterimol/L: 14.6151 
 
 Surface and Volume Properties
  Accessible surface: 617.888  Positive charged surface: 345.45  Negative charged surface: 268.625  Volume: 341.625
  Hydrophobic surface: 449.941  Hydrophilic surface: 167.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs00267688
ASINEX-ZINC02288457