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IBS-ZINC02263610

 MMsINC code: MMs01818211
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S=C(Nc1ccc(cc1)CN1CCCCC1)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C22H27N3O3S/c1-27-19-12-17(13-20(14-19)28-2)21(26)24-22(29)23-18-8-6-16(7-9-18)15-25-10-4-3-5-11-25/h6-9,12-14H,3-5,10-11,15H2,1-2H3,(H2,23,24,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.54472  SlogP: 4.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183779  Sterimol/B1: 2.92623  Sterimol/B2: 3.3253  Sterimol/B3: 3.95749
  Sterimol/B4: 6.9689  Sterimol/L: 22.4398 
 
 Surface and Volume Properties
  Accessible surface: 712.047  Positive charged surface: 516.508  Negative charged surface: 195.538  Volume: 397.75
  Hydrophobic surface: 580.301  Hydrophilic surface: 131.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01818212
IBS-ZINC02263610