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ENAMINE-ZINC05492555

 MMsINC code: MMs01616901
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1C(=O)CSc1nnnn1-c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H16N4OS2/c1-11(2)12-5-7-13(8-6-12)20-16(17-18-19-20)23-10-14(21)15-4-3-9-22-15/h3-9,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.08675  SlogP: 3.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282669  Sterimol/B1: 2.04366  Sterimol/B2: 3.23144  Sterimol/B3: 4.61329
  Sterimol/B4: 7.07124  Sterimol/L: 18.2707 
 
 Surface and Volume Properties
  Accessible surface: 594.463  Positive charged surface: 271.91  Negative charged surface: 288.51  Volume: 313.75
  Hydrophobic surface: 448.853  Hydrophilic surface: 145.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.