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IBS-ZINC05164799

 MMsINC code: MMs01927109
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1c2c(CC(OC2)(C)C)c2c1nc(SC(C)C)nc2NCCc1ccccc1
InChI:   InChI=1/C22H27N3OS2/c1-14(2)27-21-24-19(23-11-10-15-8-6-5-7-9-15)18-16-12-22(3,4)26-13-17(16)28-20(18)25-21/h5-9,14H,10-13H2,1-4H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=85.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -7.87473  SlogP: 5.96404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07916  Sterimol/B1: 2.13786  Sterimol/B2: 3.05641  Sterimol/B3: 4.34673
  Sterimol/B4: 13.0283  Sterimol/L: 16.049 
 
 Surface and Volume Properties
  Accessible surface: 700.966  Positive charged surface: 434.619  Negative charged surface: 261.22  Volume: 399.625
  Hydrophobic surface: 533.045  Hydrophilic surface: 167.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.