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COMGENEX-ZINC04574036

 MMsINC code: MMs01148579
Type: Neutral
Formula: C23H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)CCCCC)C(OCC)=O
InChI:   InChI=1/C23H32N2O3S/c1-6-8-9-14-25(15-20-24-19(16-29-20)22(27)28-7-2)21(26)17-10-12-18(13-11-17)23(3,4)5/h10-13,16H,6-9,14-15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -6.33523  SlogP: 5.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066646  Sterimol/B1: 2.15406  Sterimol/B2: 3.81044  Sterimol/B3: 3.86157
  Sterimol/B4: 11.0509  Sterimol/L: 17.2275 
 
 Surface and Volume Properties
  Accessible surface: 755.173  Positive charged surface: 492.345  Negative charged surface: 262.828  Volume: 418.375
  Hydrophobic surface: 572.089  Hydrophilic surface: 183.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.