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COMGENEX-ZINC04375411

 MMsINC code: MMs01133862
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C19H33N3O2S/c1-6-7-8-9-18(23)22(11-15(4)5)12-17-21-16(13-25-17)19(24)20-10-14(2)3/h13-15H,6-12H2,1-5H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -3.64181  SlogP: 4.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107431  Sterimol/B1: 2.42812  Sterimol/B2: 4.91278  Sterimol/B3: 6.76656
  Sterimol/B4: 7.0624  Sterimol/L: 19.8637 
 
 Surface and Volume Properties
  Accessible surface: 706.397  Positive charged surface: 486.069  Negative charged surface: 220.328  Volume: 383.875
  Hydrophobic surface: 531.467  Hydrophilic surface: 174.93
 
 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.