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COMGENEX-ZINC05096170

 MMsINC code: MMs01174248
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C(C)(C)C)C1CCCCC1
InChI:   InChI=1/C22H29N3O2S/c1-22(2,3)17-11-9-16(10-12-17)20(27)25(18-7-5-4-6-8-18)15-19(26)24-21-23-13-14-28-21/h9-14,18H,4-8,15H2,1-3H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -6.38354  SlogP: 4.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187705  Sterimol/B1: 4.27872  Sterimol/B2: 4.29446  Sterimol/B3: 5.28059
  Sterimol/B4: 7.78119  Sterimol/L: 16.358 
 
 Surface and Volume Properties
  Accessible surface: 650.595  Positive charged surface: 433.097  Negative charged surface: 217.498  Volume: 386.375
  Hydrophobic surface: 505.562  Hydrophilic surface: 145.033
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.