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CHEMDIV-ZINC04972006

 MMsINC code: MMs00976729
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC(CC(C1)C)C)c1c2ncccc2ccc1
InChI:   InChI=1/C22H29N3O3S/c1-16-13-17(2)15-24(14-16)22(26)19-8-11-25(12-9-19)29(27,28)20-7-3-5-18-6-4-10-23-21(18)20/h3-7,10,16-17,19H,8-9,11-15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -3.42011  SlogP: 3.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116092  Sterimol/B1: 2.35966  Sterimol/B2: 2.95333  Sterimol/B3: 6.4851
  Sterimol/B4: 7.32805  Sterimol/L: 17.8022 
 
 Surface and Volume Properties
  Accessible surface: 673.419  Positive charged surface: 450.885  Negative charged surface: 216.294  Volume: 392.125
  Hydrophobic surface: 548.598  Hydrophilic surface: 124.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.