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COMGENEX-ZINC04796175

 MMsINC code: MMs01161793
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCC)C(=O)NCCC
InChI:   InChI=1/C17H29N3O2S/c1-4-7-8-9-16(21)20(11-6-3)12-15-19-14(13-23-15)17(22)18-10-5-2/h13H,4-12H2,1-3H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -3.23827  SlogP: 3.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851859  Sterimol/B1: 2.46924  Sterimol/B2: 5.2362  Sterimol/B3: 6.60407
  Sterimol/B4: 6.80966  Sterimol/L: 19.8657 
 
 Surface and Volume Properties
  Accessible surface: 677.781  Positive charged surface: 479.288  Negative charged surface: 198.493  Volume: 351.25
  Hydrophobic surface: 527.901  Hydrophilic surface: 149.88
 
 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.