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CHEMDIV-ZINC06867281

 MMsINC code: MMs01048881
Type: Neutral
Formula: C22H29N3O2S
SMILES:   S(CC(=O)NC1CCCC1)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C22H29N3O2S/c26-21(23-17-8-2-3-9-17)16-28-20-14-25(19-11-5-4-10-18(19)20)15-22(27)24-12-6-1-7-13-24/h4-5,10-11,14,17H,1-3,6-9,12-13,15-16H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.53941  SlogP: 4.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469532  Sterimol/B1: 2.54084  Sterimol/B2: 3.47683  Sterimol/B3: 3.836
  Sterimol/B4: 11.7068  Sterimol/L: 18.1992 
 
 Surface and Volume Properties
  Accessible surface: 716.859  Positive charged surface: 494.377  Negative charged surface: 216.639  Volume: 396.875
  Hydrophobic surface: 616.981  Hydrophilic surface: 99.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.