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PUBCHEM-ZINC06117735

 MMsINC code: MMs03546759
Type: Neutral
Formula: C16H16N4OS
SMILES:   s1c(ccc1N)-c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C16H16N4OS/c17-14-6-5-13(22-14)15-18-12-4-2-1-3-11(12)16(19-15)20-7-9-21-10-8-20/h1-6H,7-10,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -5.00492  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731289  Sterimol/B1: 3.4617  Sterimol/B2: 3.57799  Sterimol/B3: 3.57836
  Sterimol/B4: 8.52658  Sterimol/L: 13.6677 
 
 Surface and Volume Properties
  Accessible surface: 541.054  Positive charged surface: 361.284  Negative charged surface: 176.724  Volume: 287.5
  Hydrophobic surface: 425.331  Hydrophilic surface: 115.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03546760
PUBCHEM-ZINC06117735


MMs03546761
PUBCHEM-ZINC06117735