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CHEMDIV-ZINC06867391

 MMsINC code: MMs01048922
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(CC(=O)NC1CCCCC1)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C22H29N3O3S/c26-21(23-17-6-2-1-3-7-17)16-29-20-14-25(19-9-5-4-8-18(19)20)15-22(27)24-10-12-28-13-11-24/h4-5,8-9,14,17H,1-3,6-7,10-13,15-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.59196  SlogP: 3.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400016  Sterimol/B1: 2.5308  Sterimol/B2: 3.27714  Sterimol/B3: 4.04491
  Sterimol/B4: 10.938  Sterimol/L: 18.9905 
 
 Surface and Volume Properties
  Accessible surface: 726.388  Positive charged surface: 520.467  Negative charged surface: 200.077  Volume: 403.75
  Hydrophobic surface: 610.679  Hydrophilic surface: 115.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.