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ASINEX-ZINC01381438

 MMsINC code: MMs00253224
Type: Neutral
Formula: C18H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCC1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C18H22N4O2S2/c23-15(11-10-13-6-2-1-3-7-13)20-17-21-22-18(26-17)25-12-16(24)19-14-8-4-5-9-14/h1-3,6-7,14H,4-5,8-12H2,(H,19,24)(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.532 g/mol  logS: -5.9881  SlogP: 3.26027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231994  Sterimol/B1: 3.3658  Sterimol/B2: 3.57667  Sterimol/B3: 3.68594
  Sterimol/B4: 5.96084  Sterimol/L: 23.9148 
 
 Surface and Volume Properties
  Accessible surface: 699.188  Positive charged surface: 415.405  Negative charged surface: 283.783  Volume: 359.125
  Hydrophobic surface: 521.975  Hydrophilic surface: 177.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.