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COMGENEX-ZINC04780776

 MMsINC code: MMs01159794
Type: Neutral
Formula: C16H24N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCOC)C(OC)=O
InChI:   InChI=1/C16H24N2O4S/c1-21-9-8-18(15(19)12-6-4-3-5-7-12)10-14-17-13(11-23-14)16(20)22-2/h11-12H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.65828  SlogP: 2.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106466  Sterimol/B1: 3.70715  Sterimol/B2: 3.81288  Sterimol/B3: 5.87535
  Sterimol/B4: 6.3011  Sterimol/L: 15.621 
 
 Surface and Volume Properties
  Accessible surface: 585.963  Positive charged surface: 447.755  Negative charged surface: 138.208  Volume: 324.375
  Hydrophobic surface: 516.836  Hydrophilic surface: 69.127
 
 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.