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ASINEX-ZINC04161521

 MMsINC code: MMs00312746
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCOCC2)n1CCCC
InChI:   InChI=1/C16H22N4O2S2/c1-2-3-6-20-15(13-5-4-11-23-13)17-18-16(20)24-12-14(21)19-7-9-22-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -5.211  SlogP: 3.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379029  Sterimol/B1: 2.37027  Sterimol/B2: 2.52797  Sterimol/B3: 4.13738
  Sterimol/B4: 9.49517  Sterimol/L: 18.0936 
 
 Surface and Volume Properties
  Accessible surface: 620.578  Positive charged surface: 415.372  Negative charged surface: 205.206  Volume: 338.75
  Hydrophobic surface: 486.924  Hydrophilic surface: 133.654
 
 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.