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COMGENEX-ZINC04461066

 MMsINC code: MMs01140742
Type: Neutral
Formula: C18H32N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)NCCCC)C(=O)NCC(C)C
InChI:   InChI=1/C18H32N4O2S/c1-6-7-8-19-18(24)22(10-14(4)5)11-16-21-15(12-25-16)17(23)20-9-13(2)3/h12-14H,6-11H2,1-5H3,(H,19,24)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.546 g/mol  logS: -2.77244  SlogP: 3.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122807  Sterimol/B1: 2.39729  Sterimol/B2: 5.38923  Sterimol/B3: 6.53436
  Sterimol/B4: 7.13397  Sterimol/L: 19.5147 
 
 Surface and Volume Properties
  Accessible surface: 704.959  Positive charged surface: 489.119  Negative charged surface: 215.84  Volume: 377.375
  Hydrophobic surface: 527.626  Hydrophilic surface: 177.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.