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ASINEX-ZINC04217987

 MMsINC code: MMs00318943
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1c2ncccc2ccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-16-7-9-19(10-8-16)29(27,28)25-14-11-18(12-15-25)22(26)24-20-6-2-4-17-5-3-13-23-21(17)20/h2-10,13,18H,11-12,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.66619  SlogP: 3.58262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847116  Sterimol/B1: 1.969  Sterimol/B2: 3.50697  Sterimol/B3: 4.68354
  Sterimol/B4: 8.68083  Sterimol/L: 17.4785 
 
 Surface and Volume Properties
  Accessible surface: 663.39  Positive charged surface: 409.519  Negative charged surface: 249.115  Volume: 380
  Hydrophobic surface: 562.29  Hydrophilic surface: 101.1
 
 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.