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COMGENEX-ZINC04764505

 MMsINC code: MMs01158976
Type: Neutral
Formula: C21H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CCCCC)C(C)C)C(OC)=O
InChI:   InChI=1/C21H28N2O3S/c1-5-6-7-8-16-9-11-17(12-10-16)20(24)23(15(2)3)13-19-22-18(14-27-19)21(25)26-4/h9-12,14-15H,5-8,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.61824  SlogP: 4.97957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078263  Sterimol/B1: 3.59241  Sterimol/B2: 4.55402  Sterimol/B3: 4.63235
  Sterimol/B4: 7.01243  Sterimol/L: 19.98 
 
 Surface and Volume Properties
  Accessible surface: 697.17  Positive charged surface: 462.976  Negative charged surface: 234.194  Volume: 386.375
  Hydrophobic surface: 569.197  Hydrophilic surface: 127.973
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.