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IBS-ZINC02198016

 MMsINC code: MMs01799530
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1c2CCCCCc2c2c1N(CCN(C)C)C(=O)N(C2=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O3S/c1-23(2)13-14-24-21-19(17-7-5-4-6-8-18(17)29-21)20(26)25(22(24)27)15-9-11-16(28-3)12-10-15/h9-12H,4-8,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.06709  SlogP: 4.17394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919981  Sterimol/B1: 2.17375  Sterimol/B2: 2.55375  Sterimol/B3: 5.30285
  Sterimol/B4: 11.5216  Sterimol/L: 17.064 
 
 Surface and Volume Properties
  Accessible surface: 677.443  Positive charged surface: 513.451  Negative charged surface: 163.992  Volume: 394.5
  Hydrophobic surface: 620.668  Hydrophilic surface: 56.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01799531
IBS-ZINC02198016