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ASINEX-ZINC01381532

 MMsINC code: MMs00253295
Type: Neutral
Formula: C17H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCC1)NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C17H20N4O3S2/c1-24-13-8-4-5-11(9-13)15(23)19-16-20-21-17(26-16)25-10-14(22)18-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,18,22)(H,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.504 g/mol  logS: -6.09509  SlogP: 2.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127868  Sterimol/B1: 2.49111  Sterimol/B2: 3.49102  Sterimol/B3: 3.51715
  Sterimol/B4: 7.13093  Sterimol/L: 22.7057 
 
 Surface and Volume Properties
  Accessible surface: 674.859  Positive charged surface: 411.601  Negative charged surface: 263.257  Volume: 351.125
  Hydrophobic surface: 497.156  Hydrophilic surface: 177.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.