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CHEMDIV-ZINC05035681

 MMsINC code: MMs00981745
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C)c1c2ncccc2ccc1
InChI:   InChI=1/C22H23N3O3S/c1-16-7-2-3-11-19(16)24-22(26)18-10-6-14-25(15-18)29(27,28)20-12-4-8-17-9-5-13-23-21(17)20/h2-5,7-9,11-13,18H,6,10,14-15H2,1H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.35274  SlogP: 3.58262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786034  Sterimol/B1: 3.65683  Sterimol/B2: 3.90775  Sterimol/B3: 5.08023
  Sterimol/B4: 6.35765  Sterimol/L: 18.0372 
 
 Surface and Volume Properties
  Accessible surface: 651.702  Positive charged surface: 389.272  Negative charged surface: 256.733  Volume: 378.75
  Hydrophobic surface: 571.946  Hydrophilic surface: 79.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.