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ASINEX-ZINC04161518

 MMsINC code: MMs00312743
Type: Neutral
Formula: C18H26N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCCC2C)n1CCCOC
InChI:   InChI=1/C18H26N4O2S2/c1-14-7-3-4-9-21(14)16(23)13-26-18-20-19-17(15-8-5-12-25-15)22(18)10-6-11-24-2/h5,8,12,14H,3-4,6-7,9-11,13H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.564 g/mol  logS: -5.30109  SlogP: 3.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262877  Sterimol/B1: 2.54311  Sterimol/B2: 4.07481  Sterimol/B3: 4.10157
  Sterimol/B4: 8.75213  Sterimol/L: 18.1382 
 
 Surface and Volume Properties
  Accessible surface: 674.541  Positive charged surface: 470.977  Negative charged surface: 203.564  Volume: 370.875
  Hydrophobic surface: 561.754  Hydrophilic surface: 112.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.