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COMGENEX-ZINC00961741

 MMsINC code: MMs01128130
Type: Neutral
Formula: C18H29N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)NC1CCCCC1)C(OC)=O
InChI:   InChI=1/C18H29N3O3S/c1-13(2)9-10-21(18(23)19-14-7-5-4-6-8-14)11-16-20-15(12-25-16)17(22)24-3/h12-14H,4-11H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.514 g/mol  logS: -3.5329  SlogP: 4.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815656  Sterimol/B1: 2.28861  Sterimol/B2: 2.84909  Sterimol/B3: 4.72589
  Sterimol/B4: 11.0397  Sterimol/L: 16.5116 
 
 Surface and Volume Properties
  Accessible surface: 666.301  Positive charged surface: 477.346  Negative charged surface: 188.956  Volume: 363.5
  Hydrophobic surface: 548.272  Hydrophilic surface: 118.029
 
 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.