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CHEMDIV-ZINC06867242

 MMsINC code: MMs01048866
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S(CC(=O)N1CC(OC(C1)C)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C22H29N3O3S/c1-16-11-25(12-17(2)28-16)22(27)15-29-20-13-24(19-8-4-3-7-18(19)20)14-21(26)23-9-5-6-10-23/h3-4,7-8,13,16-17H,5-6,9-12,14-15H2,1-2H3/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.22163  SlogP: 3.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382257  Sterimol/B1: 2.94111  Sterimol/B2: 3.9139  Sterimol/B3: 5.52886
  Sterimol/B4: 8.11918  Sterimol/L: 18.5292 
 
 Surface and Volume Properties
  Accessible surface: 733.867  Positive charged surface: 507.404  Negative charged surface: 221.071  Volume: 406
  Hydrophobic surface: 587.286  Hydrophilic surface: 146.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.