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IBS-ZINC04807225

 MMsINC code: MMs01894556
Type: Tautomer
Formula: C20H31N3S
SMILES:   S1Cc2c(CC1(C)C)c(C#N)c(nc2CCC)NCCCCCC
InChI:   InChI=1/C20H31N3S/c1-5-7-8-9-11-22-19-16(13-21)15-12-20(3,4)24-14-17(15)18(23-19)10-6-2/h5-12,14H2,1-4H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.555 g/mol  logS: -5.49414  SlogP: 5.73222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035708  Sterimol/B1: 3.23625  Sterimol/B2: 3.38928  Sterimol/B3: 5.24959
  Sterimol/B4: 7.60257  Sterimol/L: 19.4145 
 
 Surface and Volume Properties
  Accessible surface: 666.381  Positive charged surface: 471.316  Negative charged surface: 195.064  Volume: 369
  Hydrophobic surface: 464.155  Hydrophilic surface: 202.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01894555
IBS-ZINC04807225