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PUBCHEM-ZINC06145433

 MMsINC code: MMs03562638
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1)CCOC
InChI:   InChI=1/C22H30N2O4S/c1-28-13-12-24(22(27)17-14-19(25)29-15-17)20(16-8-4-2-5-9-16)21(26)23-18-10-6-3-7-11-18/h2,4-5,8-9,17-18,20H,3,6-7,10-15H2,1H3,(H,23,26)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -4.3778  SlogP: 3.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125606  Sterimol/B1: 1.99765  Sterimol/B2: 3.26415  Sterimol/B3: 4.65649
  Sterimol/B4: 11.0472  Sterimol/L: 17.2393 
 
 Surface and Volume Properties
  Accessible surface: 672.997  Positive charged surface: 456.336  Negative charged surface: 216.661  Volume: 402.375
  Hydrophobic surface: 534.009  Hydrophilic surface: 138.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.