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COMGENEX-ZINC00961989

 MMsINC code: MMs01128190
Type: Neutral
Formula: C18H28N2O3S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCC)C(OCC)=O
InChI:   InChI=1/C18H28N2O3S/c1-3-11-20(17(21)10-9-14-7-5-6-8-14)12-16-19-15(13-24-16)18(22)23-4-2/h13-14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -4.2005  SlogP: 4.2952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596572  Sterimol/B1: 2.22269  Sterimol/B2: 3.1517  Sterimol/B3: 3.93323
  Sterimol/B4: 10.4072  Sterimol/L: 16.1954 
 
 Surface and Volume Properties
  Accessible surface: 664.102  Positive charged surface: 468.883  Negative charged surface: 195.219  Volume: 352.75
  Hydrophobic surface: 540.211  Hydrophilic surface: 123.891
 
 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.