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NCID-ZINC01644870

 MMsINC code: MMs02285879
Type: Neutral
Formula: C11H16N2O2S2
SMILES:   S(C(C)C)c1nc(SC)ncc1C(OCC)=O
InChI:   InChI=1/C11H16N2O2S2/c1-5-15-10(14)8-6-12-11(16-4)13-9(8)17-7(2)3/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.393 g/mol  logS: -4.6069  SlogP: 2.8757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454315  Sterimol/B1: 3.01464  Sterimol/B2: 3.20325  Sterimol/B3: 4.81504
  Sterimol/B4: 7.5899  Sterimol/L: 13.7129 
 
 Surface and Volume Properties
  Accessible surface: 512.861  Positive charged surface: 345.461  Negative charged surface: 167.4  Volume: 252.625
  Hydrophobic surface: 338.902  Hydrophilic surface: 173.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.