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COMGENEX-ZINC04732153

 MMsINC code: MMs01155787
Type: Neutral
Formula: C17H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCCOCC)C(OC)=O
InChI:   InChI=1/C17H28N2O4S/c1-4-6-7-9-16(20)19(10-8-11-23-5-2)12-15-18-14(13-24-15)17(21)22-3/h13H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.487 g/mol  logS: -3.08753  SlogP: 3.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449709  Sterimol/B1: 3.1611  Sterimol/B2: 3.4008  Sterimol/B3: 5.55436
  Sterimol/B4: 9.91582  Sterimol/L: 17.7783 
 
 Surface and Volume Properties
  Accessible surface: 694.401  Positive charged surface: 516.823  Negative charged surface: 177.578  Volume: 355
  Hydrophobic surface: 558.543  Hydrophilic surface: 135.858
 
 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.