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APOLLO-ZINC00066623

 MMsINC code: MMs00042304
Type: Neutral
Formula: C11H16N2O2S
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1N
InChI:   InChI=1/C11H16N2O2S/c1-3-15-11(14)9-7-4-5-13(2)6-8(7)16-10(9)12/h3-6,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -1.98795  SlogP: 1.76127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613153  Sterimol/B1: 2.1872  Sterimol/B2: 2.31051  Sterimol/B3: 4.50985
  Sterimol/B4: 7.0032  Sterimol/L: 13.7929 
 
 Surface and Volume Properties
  Accessible surface: 462.822  Positive charged surface: 338.301  Negative charged surface: 124.521  Volume: 226.75
  Hydrophobic surface: 344.026  Hydrophilic surface: 118.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00042305
APOLLO-ZINC00066623