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OTAVA-ZINC01942368

 MMsINC code: MMs02571671
Type: Neutral
Formula: C13H16N2OS2
SMILES:   s1c2CC(CCc2c2c1ncnc2SCOC)C
InChI:   InChI=1/C13H16N2OS2/c1-8-3-4-9-10(5-8)18-13-11(9)12(14-6-15-13)17-7-16-2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.416 g/mol  logS: -5.3375  SlogP: 3.51204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679818  Sterimol/B1: 3.05533  Sterimol/B2: 3.30162  Sterimol/B3: 3.35523
  Sterimol/B4: 6.5676  Sterimol/L: 13.2798 
 
 Surface and Volume Properties
  Accessible surface: 486.38  Positive charged surface: 357.967  Negative charged surface: 123.219  Volume: 256.625
  Hydrophobic surface: 357.122  Hydrophilic surface: 129.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.