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COMGENEX-ZINC04462461

 MMsINC code: MMs01141141
Type: Neutral
Formula: C18H30N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCCOCC)C(OCC)=O
InChI:   InChI=1/C18H30N2O4S/c1-4-7-8-10-17(21)20(11-9-12-23-5-2)13-16-19-15(14-25-16)18(22)24-6-3/h14H,4-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.514 g/mol  logS: -3.41474  SlogP: 3.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951393  Sterimol/B1: 2.48614  Sterimol/B2: 4.16696  Sterimol/B3: 6.194
  Sterimol/B4: 11.0867  Sterimol/L: 18.5771 
 
 Surface and Volume Properties
  Accessible surface: 730.881  Positive charged surface: 530.368  Negative charged surface: 200.513  Volume: 371.625
  Hydrophobic surface: 576.175  Hydrophilic surface: 154.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.