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IBS-ZINC02126008

 MMsINC code: MMs01791449
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S1C2N(C(C(=O)NC3CCC(CC3)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C22H30N2O4S/c1-12-6-8-13(9-7-12)23-19(25)18-22(2,3)29-21-14-10-11-15(27-4)17(28-5)16(14)20(26)24(18)21/h10-13,18,21H,6-9H2,1-5H3,(H,23,25)/t12-,13+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -5.48298  SlogP: 3.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678136  Sterimol/B1: 2.19426  Sterimol/B2: 4.63568  Sterimol/B3: 5.49601
  Sterimol/B4: 7.12218  Sterimol/L: 18.8913 
 
 Surface and Volume Properties
  Accessible surface: 665.092  Positive charged surface: 490.657  Negative charged surface: 174.435  Volume: 399.875
  Hydrophobic surface: 535.359  Hydrophilic surface: 129.733
 
 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.