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CHEMDIV-ZINC04972008

 MMsINC code: MMs00976731
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5629 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: 0.1322  Sterimol/B1: 1.97067  Sterimol/B2: 4.9705  Sterimol/B3: 5.34346
  Sterimol/B4: 7.50351  Sterimol/L: 16.8242 
 
 Surface and Volume Properties
  Accessible surface: 661.301  Positive charged surface: 442.276  Negative charged surface: 212.785  Volume: 391.75
  Hydrophobic surface: 543.397  Hydrophilic surface: 117.904
 
 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.