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CHEMDIV-ZINC06867276

 MMsINC code: MMs01048879
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C24H27N3O2S/c1-18-8-7-9-19(14-18)25-23(28)17-30-22-15-27(21-11-4-3-10-20(21)22)16-24(29)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13,16-17H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.88127  SlogP: 4.95942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326888  Sterimol/B1: 3.09855  Sterimol/B2: 3.46833  Sterimol/B3: 4.33859
  Sterimol/B4: 10.6927  Sterimol/L: 19.5331 
 
 Surface and Volume Properties
  Accessible surface: 733.25  Positive charged surface: 474.52  Negative charged surface: 253.48  Volume: 414.25
  Hydrophobic surface: 628.386  Hydrophilic surface: 104.864
 
 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.