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PUBCHEM-ZINC04603854

 MMsINC code: MMs03140732
Type: Neutral
Formula: C22H26N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccccc1C)C(CC)(C)C
InChI:   InChI=1/C22H26N2OS/c1-5-22(3,4)15-10-11-17-18(13-23)21(26-19(17)12-15)24-20(25)16-9-7-6-8-14(16)2/h6-9,15H,5,10-12H2,1-4H3,(H,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.529 g/mol  logS: -7.80964  SlogP: 5.72154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262595  Sterimol/B1: 2.70953  Sterimol/B2: 2.82601  Sterimol/B3: 4.08331
  Sterimol/B4: 8.29369  Sterimol/L: 18.9676 
 
 Surface and Volume Properties
  Accessible surface: 633.713  Positive charged surface: 381.638  Negative charged surface: 252.075  Volume: 366.75
  Hydrophobic surface: 493.8  Hydrophilic surface: 139.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.