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ENAMINE-ZINC06561613

 MMsINC code: MMs01674956
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1ccnc1N\C=C\1/C(=O)N(CCC)C(=S)NC/1=O
InChI:   InChI=1/C11H12N4O2S2/c1-2-4-15-9(17)7(8(16)14-11(15)18)6-13-10-12-3-5-19-10/h3,5-6H,2,4H2,1H3,(H,12,13)(H,14,16,18)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -3.54839  SlogP: 1.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210794  Sterimol/B1: 2.42277  Sterimol/B2: 2.53396  Sterimol/B3: 3.1398
  Sterimol/B4: 6.36293  Sterimol/L: 16.0631 
 
 Surface and Volume Properties
  Accessible surface: 493.007  Positive charged surface: 261.801  Negative charged surface: 231.206  Volume: 249.75
  Hydrophobic surface: 274.447  Hydrophilic surface: 218.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.