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ASINEX-ZINC01799243

 MMsINC code: MMs00257796
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1c2c(nc1SCC(=O)NCCCN1CCOCC1)cccc2
InChI:   InChI=1/C16H21N3O2S2/c20-15(17-6-3-7-19-8-10-21-11-9-19)12-22-16-18-13-4-1-2-5-14(13)23-16/h1-2,4-5H,3,6-12H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -4.25684  SlogP: 2.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136969  Sterimol/B1: 3.13991  Sterimol/B2: 3.2391  Sterimol/B3: 3.97134
  Sterimol/B4: 4.71836  Sterimol/L: 21.884 
 
 Surface and Volume Properties
  Accessible surface: 634.883  Positive charged surface: 429.419  Negative charged surface: 205.464  Volume: 324.625
  Hydrophobic surface: 496.549  Hydrophilic surface: 138.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00257797
ASINEX-ZINC01799243