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ENAMINE-ZINC03176353

 MMsINC code: MMs01295890
Type: Neutral
Formula: C15H16N2OS2
SMILES:   s1c2c(nc1SC=1CCCCC=1\C=N\OC)cccc2
InChI:   InChI=1/C15H16N2OS2/c1-18-16-10-11-6-2-4-8-13(11)19-15-17-12-7-3-5-9-14(12)20-15/h3,5,7,9-10H,2,4,6,8H2,1H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -5.16386  SlogP: 4.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823843  Sterimol/B1: 2.55027  Sterimol/B2: 3.19233  Sterimol/B3: 4.72948
  Sterimol/B4: 8.72939  Sterimol/L: 15.7342 
 
 Surface and Volume Properties
  Accessible surface: 542.69  Positive charged surface: 354.854  Negative charged surface: 187.835  Volume: 282.75
  Hydrophobic surface: 477.502  Hydrophilic surface: 65.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01295891
ENAMINE-ZINC03176353